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Title: Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Abstract

Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can be semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.

Authors:
 [1];  [1];  [1];  [1]
+ Show Author Affiliations
  1. Department of Chemistry, Kansas State University, Manhattan, Kansas 66506, United States
Publication Date:
Research Org.:
Kansas State Univ., Manhattan, KS (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1366551
Alternate Identifier(s):
OSTI ID: 1454261
Grant/Contract Number:  
SC0012273
Resource Type:
Published Article
Journal Name:
Chemical Reviews
Additional Journal Information:
Journal Name: Chemical Reviews Journal Volume: 115 Journal Issue: 12; Journal ID: ISSN 0009-2665
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Fernando, Amendra, Weerawardene, K. L. Dimuthu M., Karimova, Natalia V., and Aikens, Christine M. Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters. United States: N. p., 2015. Web. doi:10.1021/cr500506r.
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Fernando, Amendra, Weerawardene, K. L. Dimuthu M., Karimova, Natalia V., & Aikens, Christine M. Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters. United States. https://doi.org/10.1021/cr500506r
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Fernando, Amendra, Weerawardene, K. L. Dimuthu M., Karimova, Natalia V., and Aikens, Christine M. Tue . "Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters". United States. https://doi.org/10.1021/cr500506r.
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@article{osti_1366551,
title = {Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters},
author = {Fernando, Amendra and Weerawardene, K. L. Dimuthu M. and Karimova, Natalia V. and Aikens, Christine M.},
abstractNote = {Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can be semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.},
doi = {10.1021/cr500506r},
journal = {Chemical Reviews},
number = 12,
volume = 115,
place = {United States},
year = {Tue Apr 21 00:00:00 EDT 2015},
month = {Tue Apr 21 00:00:00 EDT 2015}
}
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Theoretical and experimental insights into applicability of solid-state 93Nb NMR in catalysis
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A Systematic Density Functional Theory Study of V x O y + and V x O Y (X = 2−4, Y = 2−10) Systems
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A density-functional study of Al-doped Ti clusters: TinAl (n=1–13)
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Oxygen vacancies at oxide surfaces: ab initio density functional theory studies on vanadium pentoxide
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Mass-spectrometric investigation of the stabilities and structures of Mn-O and Mn-Mg-O clusters
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A DFT Investigation of Surface-Enhanced Raman Scattering of Adenine and 2′-Deoxyadenosine 5′-Monophosphate on Ag20 Nanoclusters
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Structural, electronic and vibrational properties of clusters using density-functional theory
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Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters
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Structure of Au 15 (SR) 13 and Its Implication for the Origin of the Nucleus in Thiolated Gold Nanoclusters
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Sensitivity of Pt x-ray absorption near edge structure to the morphology of small Pt clusters
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Geometric, Electronic, and Optical Properties of Monomer and Assembly of Endohedral Aluminum Superatomic Clusters
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Electronic Structure and Optical Properties of the Intrinsically Chiral 16-Electron Superatom Complex [Au 20 (PP 3 ) 4 ] 4+
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Staple Fitness: A Concept To Understand and Predict the Structures of Thiolated Gold Nanoclusters
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Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au20
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Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters
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Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology
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TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au 144 (SR) 60 and Au 84 Ag 60 (SR) 60 Clusters
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The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn 4 S 4 and Zn 6 S 6
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Chemical Analysis of the Superatom Model for Sulfur-Stabilized Gold Nanoparticles
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Cluster Models of the VOx/TiO2 Supported Catalyst
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Cluster modeling of quasi‐adaptive phases in vitreous germanium selenides
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Thiolate Ligands as a Double-Edged Sword for CO Oxidation on CeO 2 Supported Au 25 (SCH 2 CH 2 Ph) 18 Nanoclusters
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Structural and electronic properties of phosphorus-doped titanium clusters: A DFT study
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Theoretical Investigation of Optimized Structures of Thiolated Gold Cluster [Au 25 (SCH 3 ) 18 ] +
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Ligand effects on the stability of thiol-stabilized gold nanoclusters: Au25(SR)18−, Au38(SR)24, and Au102(SR)44
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Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
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Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach
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Density functional simulation of small Fe nanoparticles
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Energy Diagrams for Water Oxidation in Photosystem II Using Different Density Functionals
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Structures, stabilities, and magnetic properties of Cu-doped ZnnOn (n=3,9,12) clusters: A theoretical study
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Remarkable second-order optical nonlinearity of nano-sized Au20 cluster: a TDDFT study
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Structure of neutral aluminum clusters Al n ( 2 ⩽ n ⩽ 23 ) : Genetic algorithm tight-binding calculations
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Diameter Dependence of the Excitation Spectra of Silver and Gold Nanorods
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DFT Studies of Solvation Effects on the Nanosize Bare, Thiolated, and Redox Active Ligated Au 55 Cluster
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Stability, structural transformation, and reactivity of Ga 13 clusters
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Alternative Low-Symmetry Structure for 13-Atom Metal Clusters
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First-principles investigation into the structural stability of icosahedral Ti 12 X clusters (X   B, C, N, Al, Si, P, V, Cr, Mn, Fe, Co and Ni)
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Giant Magnetic Moments and Magnetic Bistability of Stoichiomatric MnO Clusters
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Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method †
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Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS
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Emergence of antiferromagnetic ordering in Mn clusters
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L 2,3 edge photoabsorption spectra of bulk V 2 O 5 : A two components relativistic time dependent density functional theory description with finite cluster model
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Structures of 13-atom clusters of fcc transition metals by ab initio and semiempirical calculations
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A DFT investigation on ZnO clusters and nanostructures
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Nonmetal-metal transition in Zn n ( n = 2 – 2 0 ) clusters
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Density functional study of Pd nanoparticles with subsurface impurities of light element atoms
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Density Functional Study of the Structures of Lead Sulfide Clusters (PbS) n ( n = 1−9)
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A DFT study on the structures and electronic states of zinc cluster Zn n ( n = 2–32)
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Investigating Active Site of Gold Nanoparticle Au 55 (PPh 3 ) 12 Cl 6 in Selective Oxidation
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Energetic and magnetic properties of chitosan with embedded Co clusters
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Correlating the Crystal Structure of A Thiol-Protected Au25 Cluster and Optical Properties
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Excited states analysis of sulfur substitutional impurities on (ZnO)6 clusters using DFT and TD-DFT
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Why Do Gallium Clusters Have a Higher Melting Point than the Bulk?
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Assessment of the accuracy of long-range corrected functionals for describing the electronic and optical properties of silver clusters
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A theoretical study of the Y4O cluster
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Magnetic properties of small 3 d and 4 d transition metal clusters: The role of a noncompact growth
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Self-assembled Cu2O flowerlike architecture: Polyol synthesis, photocatalytic activity and stability under simulated solar light
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Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium
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Metallic influence on the atomic structure and optical activity of ligand-protected nanoparticles: a comparison between Ag and Au
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Structural and Optoelectronic Properties of Unsaturated ZnO and ZnS Nanoclusters
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Experimental and Computational Study of Small ( n = 1−16) Stoichiometric Zinc and Cadmium Chalcogenide Clusters
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Patchy Multishell Segregation in Pd−Pt Alloy Nanoparticles
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Interactions between Thiol Molecular Linkers and the Au 13 Nanoparticle
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Structural evolution of Aun (n=29–35) clusters: A transition from hollow cage to amorphous packing
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Au32: A 24-Carat Golden Fullerene
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Unique magnetic coupling between Mn doped stannaspherenes Mn@Sn12
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QM/MM Study of Photoinduced Reduction of a Tetrahedral Ag 20 + Cluster by a Ag Atom
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Interplay of Charge State, Lability, and Magnetism in the Molecule-like Au 25 (SR) 18 Cluster
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Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies
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TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation
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Persistence of magic cluster stability in ultra-thin semiconductor nanorods
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Small clusters of tin: Atomic structures, energetics, and fragmentation behavior
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TDDFT and CIS Studies of Optical Properties of Dimers of Silver Tetrahedra
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Theoretical study on the adsorption behaviors of H2O and NH3 on hydrogen-terminated ZnO nanoclusters and ZnO graphene-like nanosheets
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Electronic structure and magnetism of Rh n ( n = 2 – 1 3 ) clusters
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Oxygen-evolving complex of photosystem II: correlating structure with spectroscopy
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Two-photon absorption-induced optical properties of a new lasing dye in two solvents
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Theoretical investigation of assembled (CdTe)12×N (N=1–5) multi-cage nanochains
journal, February 2013

The expanding universe of thiolated gold nanoclusters and beyond
journal, January 2013

Towards complete cofactor arrangement in the 3.0 Å resolution structure of photosystem II
journal, December 2005

  • Loll, Bernhard; Kern, Jan; Saenger, Wolfram
  • Nature, Vol. 438, Issue 7070
  • DOI: 10.1038/nature04224

Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
journal, April 2011

  • Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren
  • Nature, Vol. 473, Issue 7345
  • DOI: 10.1038/nature09913

Structures and Stability of Doped Gallium Nanoclusters
journal, November 2012

  • Henry, David J.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 46
  • DOI: 10.1021/jp307555r

The Smallest Possible Nanocrystals of Semiionic Oxides
journal, April 2003

  • Persson, Petter; Gebhardt, J. Christof M.; Lunell, Sten
  • The Journal of Physical Chemistry B, Vol. 107, Issue 15
  • DOI: 10.1021/jp022036e

Structural and electronic properties of 13-atom 4 d transition-metal clusters
journal, April 2009

The geometric and magnetic properties of the endohedral plumbaspherene M@Pb12 clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni)
journal, September 2008

Geometric and electronic properties of titanium clusters studied by ultrasoft pseudopotential
journal, April 2001

Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N 2 on the rutile (110) surface
journal, September 2012

  • Stodt, Dorothee; Hättig, Christof
  • The Journal of Chemical Physics, Vol. 137, Issue 11
  • DOI: 10.1063/1.4752478

Where Water Is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster
journal, November 2006

First-Principles Study and Model of Dielectric Functions of Silver Nanoparticles
journal, October 2010

  • He, Yi; Zeng, Taofang
  • The Journal of Physical Chemistry C, Vol. 114, Issue 42
  • DOI: 10.1021/jp101598j

From clusters to bulk: A relativistic density functional investigation on a series of gold clusters Aun, n=6,…,147
journal, March 1997

  • Häberlen, Oliver D.; Chung, Sai-Cheong; Stener, Mauro
  • The Journal of Chemical Physics, Vol. 106, Issue 12
  • DOI: 10.1063/1.473518

Supramolecular Functionalization and Concomitant Enhancement in Properties of Au 25 Clusters
journal, December 2013

  • Mathew, Ammu; Natarajan, Ganapati; Lehtovaara, Lauri
  • ACS Nano, Vol. 8, Issue 1
  • DOI: 10.1021/nn406219x

Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111)
journal, December 2002

  • Yudanov, Ilya V.; Sahnoun, Riadh; Neyman, Konstantin M.
  • The Journal of Chemical Physics, Vol. 117, Issue 21
  • DOI: 10.1063/1.1516798

Ligand and Solvation Effects on the Electronic Properties of Au 55 Clusters: A Density Functional Theory Study
journal, August 2009

  • Periyasamy, Ganga; Remacle, F.
  • Nano Letters, Vol. 9, Issue 8
  • DOI: 10.1021/nl901430k

Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster
journal, January 2009

  • Chung, Sang-Yoon; Lee, Sungyul; Liu, Christopher
  • The Journal of Physical Chemistry B, Vol. 113, Issue 1
  • DOI: 10.1021/jp8062299

Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials
journal, March 1999

X-ray Crystal Structure and Theoretical Analysis of Au 25– x Ag x (SCH 2 CH 2 Ph) 18 – Alloy
journal, January 2014

  • Kumara, Chanaka; Aikens, Christine M.; Dass, Amala
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 3
  • DOI: 10.1021/jz402441d

Location of Potential Substrate Water Binding Sites in the Water Oxidizing Complex of Photosystem II
journal, May 2010

  • Petrie, Simon; Stranger, Robert; Pace, Ron J.
  • Angewandte Chemie International Edition, Vol. 49, Issue 25
  • DOI: 10.1002/anie.200906253

Nonstoichiometric Mn-doped ZnO magic nanoclusters and their composite structures from ab initio calculations
journal, November 2012

  • Nanavati, Sachin P.; Sundararajan, Vijayaraghavan; Mahamuni, Shailaja
  • Physical Review B, Vol. 86, Issue 20
  • DOI: 10.1103/PhysRevB.86.205320

First-Principles Study of Nanoparticle–Biomolecular Interactions: Anchoring of a (ZnO) 12 Cluster on Nucleobases
journal, May 2011

  • Shewale, Vasundhara; Joshi, Prachi; Mukhopadhyay, Saikat
  • The Journal of Physical Chemistry C, Vol. 115, Issue 21
  • DOI: 10.1021/jp2013545

Structure and Valency of a Cobalt−Phosphate Water Oxidation Catalyst Determined by in Situ X-ray Spectroscopy
journal, October 2010

  • Kanan, Matthew W.; Yano, Junko; Surendranath, Yogesh
  • Journal of the American Chemical Society, Vol. 132, Issue 39
  • DOI: 10.1021/ja1023767

Dimer Growth, Structural Transition, and Antiferromagnetic Ordering of Small Chromium Clusters
journal, July 1996

Hot and Solid Gallium Clusters: Too Small to Melt
journal, November 2003

Insights into the Mechanism of O 2 Formation and Release from the Mn 4 O 4 L 6 “Cubane” Cluster
journal, November 2010

  • Kuznetsov, Aleksey E.; Geletii, Yurii V.; Hill, Craig L.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 43
  • DOI: 10.1021/jp105422a

Transition metal complexes that catalyze oxygen formation from water: 1979–2010
journal, June 2012

Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
journal, May 2014

Structural Transitions from Pyramidal to Fused Planar to Tubular to Core/Shell Compact in Gold Clusters:  Au n - ( n = 21−25)
journal, February 2007

  • Bulusu, Satya; Li, Xi; Wang, Lai-Sheng
  • The Journal of Physical Chemistry C, Vol. 111, Issue 11
  • DOI: 10.1021/jp068897v

(PbS) 32 : A baby crystal
journal, January 2012

  • Kiran, B.; Kandalam, Anil K.; Rallabandi, Rameshu
  • The Journal of Chemical Physics, Vol. 136, Issue 2
  • DOI: 10.1063/1.3672166

Possible ground-state structure of Au26: A highly symmetric tubelike cage
journal, March 2006

  • Fa, Wei; Dong, Jinming
  • The Journal of Chemical Physics, Vol. 124, Issue 11
  • DOI: 10.1063/1.2179071

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra
journal, March 2005

  • Ratsch, C.; Fielicke, A.; Kirilyuk, A.
  • The Journal of Chemical Physics, Vol. 122, Issue 12
  • DOI: 10.1063/1.1862621

Surface-enhanced Raman scattering of trans-1,2-bis (4-pyridyl)-ethylene on silver by theory calculations
journal, September 2011

  • Zhuang, Zhiping; Shi, Xiumin; Chen, Yufeng
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 79, Issue 5
  • DOI: 10.1016/j.saa.2011.05.017

First-Principles Investigation of the Atomic and Electronic Structure and Magnetic Moments in Gold Nanoclusters
journal, February 2011

  • Pundlik, Savita S.; Kalyanaraman, Kaushik; Waghmare, Umesh V.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 10
  • DOI: 10.1021/jp102482g

Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
journal, December 2009

  • Gong, Yu; Zhou, Mingfei; Andrews, Lester
  • Chemical Reviews, Vol. 109, Issue 12
  • DOI: 10.1021/cr900185x

Density Functional Calculations of the Structural and Electronic Properties of (Y 2 O 3 ) n 0,±1 Clusters with n = 1–10
journal, June 2013

  • Rahane, Amol B.; Murkute, Punam A.; Deshpande, Mrinalini D.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 26
  • DOI: 10.1021/jp404225k

Calculation of the Energetics for the Oligomerization of Gas Phase HgO and HgS and for the Solvolysis of Crystalline HgO and HgS
journal, February 2006

  • Tossell, J. A.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 7
  • DOI: 10.1021/jp056280s

Plasmon resonances in linear atomic chains: Free-electron behavior and anisotropic screening of d electrons
journal, December 2008

Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75
journal, November 2009

  • Itoh, Masahiro; Kumar, Vijay; Adschiri, Tadafumi
  • The Journal of Chemical Physics, Vol. 131, Issue 17
  • DOI: 10.1063/1.3187934

Density functional theory study on the structural properties and energetics of microclusters
journal, August 2008

  • Peköz, Rengin; Erkoç, Şakir
  • Physica E: Low-dimensional Systems and Nanostructures, Vol. 40, Issue 9
  • DOI: 10.1016/j.physe.2008.02.010

A simple solution route to ZnS nanotubes and hollow nanospheres and their optical properties
journal, June 2004

Ab initio calculations of Ru, Pd, and Ag cluster structure with 55, 135, and 140 atoms
journal, February 1997

  • Jennison, D. R.; Schultz, P. A.; Sears, M. P.
  • The Journal of Chemical Physics, Vol. 106, Issue 5
  • DOI: 10.1063/1.473339

Density functional study of palladium clusters
journal, January 2003

  • Nava, Paola; Sierka, Marek; Ahlrichs, Reinhart
  • Phys. Chem. Chem. Phys., Vol. 5, Issue 16
  • DOI: 10.1039/B303347C

Competition Among fcc-Like, Double-Layered Flat, Tubular Cage, and Close-Packed Structural Motifs for Medium-Sized Au n ( n = 21−28) Clusters
journal, April 2008

  • Tian, Dongxu; Zhao, Jijun
  • The Journal of Physical Chemistry A, Vol. 112, Issue 14
  • DOI: 10.1021/jp7116938

Experimental and Theoretical Study of Low-Dimensional Iron Oxide Nanostructures
book, April 2012

  • Yue, Jeffrey; Jiang, Xuchuan; Valentino, Yusuf
  • Smart Nanoparticles Technology
  • DOI: 10.5772/33319

Anomalous symmetry dependence of Rh 13 magnetism
journal, September 1994

Derivatives of the thiolate-protected gold cluster Au25(SR)18 -1
journal, April 2011

Influence of ligand and solvent on characters of ZnTe clusters
journal, December 2009

First-principles study of the electronic structures of icosahedral TiN (N=13,19,43,55) clusters
journal, May 2004

  • Wang, Shan-Ying; Yu, Jing-Zhi; Mizuseki, Hiroshi
  • The Journal of Chemical Physics, Vol. 120, Issue 18
  • DOI: 10.1063/1.1701769

Tetrametallic molecular catalysts for photochemical water oxidation
journal, January 2013

  • Sartorel, Andrea; Bonchio, Marcella; Campagna, Sebastiano
  • Chem. Soc. Rev., Vol. 42, Issue 6
  • DOI: 10.1039/C2CS35287G

From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Ag n ( n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters
journal, July 2008

  • Aikens, Christine M.; Li, Shuzhou; Schatz, George C.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 30
  • DOI: 10.1021/jp802707r

(NBu4)[Mn4O2(H2O)(O2CPh)9], a Butterfly Complex with Bound H2O, and Its Use to Prepare Octanuclear and Undecanuclear Metal Complexes
journal, December 1991

  • Wang, Sheyi; Huffman, John C.; Folting, Kirsten
  • Angewandte Chemie International Edition in English, Vol. 30, Issue 12
  • DOI: 10.1002/anie.199116721

Structures and electronic properties of Cu20, Ag20, and Au20 clusters with density functional method
journal, October 2003

Ab initio study of electronic structures of Ptn clusters (n = 2-12)
journal, January 1997

Geometry and electronic structures of magic transition-metal oxide clusters M 9 O 6 ( M = Fe , Co, and Ni)
journal, September 2000

Au 25 Clusters Containing Unoxidized Tellurolates in the Ligand Shell
journal, May 2014

  • Kurashige, Wataru; Yamazoe, Seiji; Yamaguchi, Masaki
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 12
  • DOI: 10.1021/jz500901f

Static polarizabilities and optical absorption spectra of gold clusters ( Au n , n = 2 – 14 and 20) from first principles
journal, November 2007

On the Structure of a Thiolated Gold Cluster: Au 44 (SR) 28 2−
journal, February 2010

  • Jiang, De-en; Walter, Michael; Akola, Jaakko
  • The Journal of Physical Chemistry C, Vol. 114, Issue 38
  • DOI: 10.1021/jp9097342

Evolution of (GaAl) n Clusters and Chemisorptions of H2 on (GaAl) n Clusters
journal, November 2012

Facile Synthesis of Flowerlike Cu 2 O Nanoarchitectures by a Solution Phase Route
journal, January 2007

  • Luo, Yongsong; Li, Suqin; Ren, Qinfeng
  • Crystal Growth & Design, Vol. 7, Issue 1
  • DOI: 10.1021/cg060491k

Disordered global-minima structures for Zn and Cd nanoclusters
journal, January 2002

Thiolate-Protected Au 24 (SC 2 H 4 Ph) 20 Nanoclusters: Superatoms or Not?
journal, February 2010

  • Zhu, Manzhou; Qian, Huifeng; Jin, Rongchao
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 6
  • DOI: 10.1021/jz100133n

Experimental and Density Functional Theory Analysis of Serial Introductions of Electron-Withdrawing Ligands into the Ligand Shell of a Thiolate-Protected Au 25 Nanoparticle
journal, April 2010

  • Parker, Joseph F.; Kacprzak, Katarzyna A.; Lopez-Acevedo, Olga
  • The Journal of Physical Chemistry C, Vol. 114, Issue 18
  • DOI: 10.1021/jp101265v

DFT study of the structures and energetics of 98-atom AuPd clusters
journal, January 2013

  • Bruma, Alina; Ismail, Ramli; Oliver Paz-Borbón, L.
  • Nanoscale, Vol. 5, Issue 2
  • DOI: 10.1039/C2NR32517A

Experimental and Theoretical Investigation of the Electronic and Geometrical Structures of the Au32 Cluster
journal, November 2005

  • Ji, Min; Gu, Xiao; Li, Xi
  • Angewandte Chemie International Edition, Vol. 44, Issue 43
  • DOI: 10.1002/anie.200502795

Effects of Silver Doping on the Geometric and Electronic Structure and Optical Absorption Spectra of the Au 25– n Ag n (SH) 18 – ( n = 1, 2, 4, 6, 8, 10, 12) Bimetallic Nanoclusters
journal, September 2012

  • Guidez, Emilie B.; Mäkinen, Ville; Häkkinen, Hannu
  • The Journal of Physical Chemistry C, Vol. 116, Issue 38
  • DOI: 10.1021/jp306885u

Total Structure Determination of Thiolate-Protected Au 38 Nanoparticles
journal, June 2010

  • Qian, Huifeng; Eckenhoff, William T.; Zhu, Yan
  • Journal of the American Chemical Society, Vol. 132, Issue 24
  • DOI: 10.1021/ja103592z

TDDFT Study of the Optical Absorption Spectra of Bare and Coated Au 55 and Au 69 Clusters
journal, October 2011

  • Burgess, R. W.; Keast, V. J.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 43
  • DOI: 10.1021/jp207070n

Relativistic Effects and the Unique Low-Symmetry Structures of Gold Nanoclusters
journal, May 2008

  • Huang, Wei; Ji, Min; Dong, Chuan-Ding
  • ACS Nano, Vol. 2, Issue 5
  • DOI: 10.1021/nn800074b

Assessment of the Performance of Long-Range-Corrected Density Functionals for Calculating the Absorption Spectra of Silver Clusters
journal, May 2013

  • Rabilloud, Franck
  • The Journal of Physical Chemistry A, Vol. 117, Issue 20
  • DOI: 10.1021/jp3124154

Double icosahedron-based motif of Nin (n = 20−30)
journal, July 2011

  • Song, Wei; Lu, Wen-Cai; Zang, Qing-Jun
  • International Journal of Quantum Chemistry, Vol. 112, Issue 6
  • DOI: 10.1002/qua.23161

Modelling small gold and silver nanoparticles with electronic structure methods
journal, July 2012

Structure−Property Correlation of CdSe Clusters Using Experimental Results and First-Principles DFT Calculations
journal, January 2006

  • Jose, Rajan; Zhanpeisov, Nurbosyn U.; Fukumura, Hiroshi
  • Journal of the American Chemical Society, Vol. 128, Issue 2
  • DOI: 10.1021/ja0565018

Evolution of the geometrical and electronic structures of Gan(n=2–26) clusters: A density-functional theory study
journal, October 2005

  • Song, Bin; Cao, Pei-lin
  • The Journal of Chemical Physics, Vol. 123, Issue 14
  • DOI: 10.1063/1.2047527

Synthesis and X-ray structural characterization of the centred icosahedral gold cluster compound [Aul3(PMe2Ph)10Cl2](PF6)3; the realization of a theoretical prediction
journal, January 1981

  • Briant, Clive E.; Theobald, Brian R. C.; White, James W.
  • Journal of the Chemical Society, Chemical Communications, Issue 5
  • DOI: 10.1039/c39810000201
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