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Title: Making sense of the conflicting magic numbers in WSi n clusters

Authors:
 [1];  [1];  [1]
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  1. Department of Physics, Virginia Commonwealth University, 701 West Grace Street, Richmond, Virginia 23220, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1229629
Grant/Contract Number:  
SC0006420
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 143 Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Abreu, Marissa Baddick, Reber, Arthur C., and Khanna, Shiv N. Making sense of the conflicting magic numbers in WSi n clusters. United States: N. p., 2015. Web. doi:10.1063/1.4928755.
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Abreu, Marissa Baddick, Reber, Arthur C., & Khanna, Shiv N. Making sense of the conflicting magic numbers in WSi n clusters. United States. https://doi.org/10.1063/1.4928755
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Abreu, Marissa Baddick, Reber, Arthur C., and Khanna, Shiv N. Fri . "Making sense of the conflicting magic numbers in WSi n clusters". United States. https://doi.org/10.1063/1.4928755.
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@article{osti_1229629,
title = {Making sense of the conflicting magic numbers in WSi n clusters},
author = {Abreu, Marissa Baddick and Reber, Arthur C. and Khanna, Shiv N.},
abstractNote = {},
doi = {10.1063/1.4928755},
journal = {Journal of Chemical Physics},
number = 7,
volume = 143,
place = {United States},
year = {Fri Aug 21 00:00:00 EDT 2015},
month = {Fri Aug 21 00:00:00 EDT 2015}
}
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https://doi.org/10.1063/1.4928755
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Carbonyl Bond Cleavage by Complementary Active Sites
journal, April 2013

  • Woodward, W. Hunter; Reber, A. C.; Smith, Jordan C.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 15
  • DOI: 10.1021/jp303668b

Geometry controls the stability of FeSi 14
journal, January 2015

  • Chauhan, Vikas; Abreu, Marissa Baddick; Reber, Arthur C.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 24
  • DOI: 10.1039/C5CP01386K

From Designer Clusters to Synthetic Crystalline Nanoassemblies
journal, September 2007

  • Castleman, A. Welford; Khanna, Shiv N.; Sen, Ayusman
  • Nano Letters, Vol. 7, Issue 9
  • DOI: 10.1021/nl071224j

The electronic structures and properties of transition metal-doped silicon nanoclusters: A density functional investigation
journal, November 2008

Structural Identification of Caged Vanadium Doped Silicon Clusters
journal, October 2011

Enhanced magnetic field sensitivity of spin-dependent transport in cluster-assembled metallic nanostructures
journal, August 2006

  • Serrano-Guisan, Santiago; di Domenicantonio, Giulia; Abid, Mohamed
  • Nature Materials, Vol. 5, Issue 9
  • DOI: 10.1038/nmat1713

Studies of silicon cluster–metal atom compound formation in a supersonic molecular beam
journal, October 1987

  • Beck, Steven M.
  • The Journal of Chemical Physics, Vol. 87, Issue 7
  • DOI: 10.1063/1.452877

Argon Physisorption as Structural Probe for Endohedrally Doped Silicon Clusters
journal, August 2007

Synthetic Approach for Tunable, Size-Selective Formation of Monodisperse, Diphosphine-Protected Gold Nanoclusters
journal, August 2010

  • Pettibone, John M.; Hudgens, Jeffrey W.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 17
  • DOI: 10.1021/jz1009339

Electronic Structure of Ligand-Passivated Gold and Silver Nanoclusters
journal, December 2010

  • Aikens, Christine M.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 2
  • DOI: 10.1021/jz101499g

Edge-Induced Active Sites Enhance the Reactivity of Large Aluminum Cluster Anions with Alcohols
journal, July 2012

  • Reber, Arthur C.; Roach, Patrick J.; Woodward, W. Hunter
  • The Journal of Physical Chemistry A, Vol. 116, Issue 30
  • DOI: 10.1021/jp3047196

Controlling the Band Gap Energy of Cluster-Assembled Materials
journal, June 2013

  • Mandal, Sukhendu; Reber, Arthur C.; Qian, Meichun
  • Accounts of Chemical Research, Vol. 46, Issue 11
  • DOI: 10.1021/ar3002975

Electronic counting rules for the stability of metal-silicon clusters
journal, July 2006

Understanding the eighteen-electron rule
journal, October 2006

Does the 18-Electron Rule Apply to CrSi 12 ?
journal, September 2014

  • Abreu, Marissa Baddick; Reber, Arthur C.; Khanna, Shiv N.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 20
  • DOI: 10.1021/jz501868t

A unified view of ligand-protected gold clusters as superatom complexes
journal, July 2008

  • Walter, M.; Akola, J.; Lopez-Acevedo, O.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 27
  • DOI: 10.1073/pnas.0801001105

Magnetism in assembled and supported silicon endohedral cages: First-principles electronic structure calculations
journal, September 2009

Nearly-free-electron gas in a silicon cage
journal, October 2005

Size-selective formation of tungsten cluster-containing silicon cages by the reactions of Wn+(n=1–5) with SiH4
journal, April 2004

Chemistry with ADF
journal, January 2001

  • te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
  • DOI: 10.1002/jcc.1056

The effect of sulfur covalent bonding on the electronic shells of silver clusters
journal, October 2013

  • Pedicini, Anthony F.; Reber, Arthur C.; Khanna, Shiv N.
  • The Journal of Chemical Physics, Vol. 139, Issue 16
  • DOI: 10.1063/1.4827091

To Achieve Stable Spherical Clusters:  General Principles and Experimental Confirmations
journal, October 2006

  • Chen, Zhongfang; Neukermans, Sven; Wang, Xin
  • Journal of the American Chemical Society, Vol. 128, Issue 39
  • DOI: 10.1021/ja062868g

Complementary Active Sites Cause Size-Selective Reactivity of Aluminum Cluster Anions with Water
journal, January 2009

Clusters, Superatoms, and Building Blocks of New Materials
journal, January 2009

  • Castleman, A. W.; Khanna, S. N.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 7
  • DOI: 10.1021/jp806850h

Topology and energetics of metal-encapsulating Si fullerenelike cage clusters
journal, September 2002

Cluster-Assembled Materials
journal, January 2009

  • Claridge, Shelley A.; Castleman, A. W.; Khanna, Shiv N.
  • ACS Nano, Vol. 3, Issue 2
  • DOI: 10.1021/nn800820e

Geometry optimizations in the zero order regular approximation for relativistic effects
journal, May 1999

  • van Lenthe, Erik; Ehlers, Andreas; Baerends, Evert-Jan
  • The Journal of Chemical Physics, Vol. 110, Issue 18
  • DOI: 10.1063/1.478813

Structural metastability of endohedral silicon fullerenes
journal, May 2010

Tuning the Geometric Structure by Doping Silicon Clusters
journal, March 2008

Activation of Silane by W + in the Gas Phase:  Fourier-Transform Ion Cyclotron Resonance and ab Initio Theoretical Studies
journal, January 1996

  • Ferhati, A.; McMahon, T. B.; Ohanessian, G.
  • Journal of the American Chemical Society, Vol. 118, Issue 25
  • DOI: 10.1021/ja952221o

On the stability of “non-magic” endohedrally doped Si clusters: A first-principles sampling study of M Si16+ ( M = Ti,V,Cr)
journal, June 2011

  • Palagin, Dennis; Gramzow, Matthias; Reuter, Karsten
  • The Journal of Chemical Physics, Vol. 134, Issue 24
  • DOI: 10.1063/1.3604565

Spin Accommodation and Reactivity of Aluminum Based Clusters with O 2
journal, December 2007

  • Reber, Arthur C.; Khanna, Shiv N.; Roach, Patrick J.
  • Journal of the American Chemical Society, Vol. 129, Issue 51
  • DOI: 10.1021/ja075998d

Structures of medium-sized silicon clusters
journal, April 1998

  • Ho, Kai-Ming; Shvartsburg, Alexandre A.; Pan, Bicai
  • Nature, Vol. 392, Issue 6676
  • DOI: 10.1038/33369

Nature of Valence Transition and Spin Moment in Ag n V + Clusters
journal, May 2014

  • Medel, Victor M.; Reber, Arthur C.; Chauhan, Vikas
  • Journal of the American Chemical Society, Vol. 136, Issue 23
  • DOI: 10.1021/ja412064c

Density-functional investigation of metal-silicon cage clusters M Si n ( M = Sc , Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; n = 8 – 16 )
journal, May 2008

Synthesis and Structural Characterization of an Atom-Precise Bimetallic Nanocluster, Ag 4 Ni 2 (DMSA) 4
journal, December 2012

  • Biltek, Scott R.; Mandal, Sukhendu; Sen, Ayusman
  • Journal of the American Chemical Society, Vol. 135, Issue 1
  • DOI: 10.1021/ja308884s

Stable magnetic order and charge induced rotation of magnetization in nano-clusters
journal, October 2014

  • Fhokrul Islam, M.; Khanna, Shiv N.
  • Applied Physics Letters, Vol. 105, Issue 15
  • DOI: 10.1063/1.4898670

New Insights into Applicability of Electron-Counting Rules in Transition Metal Encapsulating Ge Cage Clusters
journal, December 2010

  • Bandyopadhyay, Debashis; Kaur, Prabhsharan; Sen, Prasenjit
  • The Journal of Physical Chemistry A, Vol. 114, Issue 50
  • DOI: 10.1021/jp106354d

Ligand-Induced Active Sites: Reactivity of Iodine-Protected Aluminum Superatoms with Methanol
journal, December 2012

  • Abreu, Marissa Baddick; Powell, Christopher; Reber, Arthur C.
  • Journal of the American Chemical Society, Vol. 134, Issue 50
  • DOI: 10.1021/ja309473s

Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids
journal, February 2015

  • Reber, Arthur C.; Khanna, Shiv N.
  • The Journal of Chemical Physics, Vol. 142, Issue 5
  • DOI: 10.1063/1.4907273

Highly efficient (Cs8V) superatom-based spin-polarizer
journal, November 2009

  • He, Haiying; Pandey, Ravindra; Reveles, J. Ulises
  • Applied Physics Letters, Vol. 95, Issue 19
  • DOI: 10.1063/1.3259646

Evidence of superatom electronic shells in ligand-stabilized aluminum clusters
journal, September 2011

  • Andre Clayborne, P.; Lopez-Acevedo, Olga; Whetten, Robert L.
  • The Journal of Chemical Physics, Vol. 135, Issue 9
  • DOI: 10.1063/1.3632087

On the structural landscape in endohedral silicon and germanium clusters, M@Si 12 and M@Ge 12
journal, January 2015

  • Goicoechea, José M.; McGrady, John E.
  • Dalton Transactions, Vol. 44, Issue 15
  • DOI: 10.1039/C4DT03573A

Structure and bonding in a bimetallic endohedral cage, [Co 2 @Ge 16 ] z−
journal, September 2015

Magic Numbers in Metallo-Inorganic Clusters: Chromium Encapsulated in Silicon Cages
journal, June 2002

Optimized Slater-type basis sets for the elements 1-118
journal, May 2003

  • Van Lenthe, E.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 24, Issue 9
  • DOI: 10.1002/jcc.10255

First-principles study of spin-electric coupling in a { Cu 3 } single molecular magnet
journal, October 2010

Growth behavior of metal-doped silicon clusters Si n M ( M = Ti , Zr , Hf ; n = 8 – 16 )
journal, February 2005

Probing the Magic Numbers of Aluminum–Magnesium Cluster Anions and Their Reactivity toward Oxygen
journal, March 2013

  • Luo, Zhixun; Grover, Cameron J.; Reber, Arthur C.
  • Journal of the American Chemical Society, Vol. 135, Issue 11
  • DOI: 10.1021/ja310467n

Theoretical Studies on Structural, Magnetic, and Spintronic Characteristics of Sandwiched Eu n COT n +1 ( n = 1−4) Clusters
journal, August 2009

  • Zhang, Xiuyun; Ng, Man-Fai; Wang, Yanbiao
  • ACS Nano, Vol. 3, Issue 9
  • DOI: 10.1021/nn900401b

Quantum spin transport through magnetic superatom dimer (Cs 8 V-Cs 8 V)
journal, October 2012

  • Zhu, Lin; Khanna, Shiv N.
  • The Journal of Chemical Physics, Vol. 137, Issue 16
  • DOI: 10.1063/1.4763461

Synthesis and Characterization of [Ru@Ge 12 ] 3– : An Endohedral 3-Connected Cluster
journal, January 2014

  • Espinoza-Quintero, Gabriela; Duckworth, Jack C. A.; Myers, William K.
  • Journal of the American Chemical Society, Vol. 136, Issue 4
  • DOI: 10.1021/ja411280v

Towards an order-
journal, January 1998

  • Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.
  • Theoretical Chemistry Accounts, Vol. 99, Issue 6
  • DOI: 10.1007/s002140050021

Structures and magnetic properties of CrSi n − (n = 3–12) clusters: Photoelectron spectroscopy and density functional calculations
journal, August 2012

  • Kong, Xiangyu; Xu, Hong-Guang; Zheng, Weijun
  • The Journal of Chemical Physics, Vol. 137, Issue 6
  • DOI: 10.1063/1.4742065

Relativistic regular two‐component Hamiltonians
journal, September 1993

  • Lenthe, E. van; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466059

Relativistic total energy using regular approximations
journal, December 1994

  • van Lenthe, E.; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 101, Issue 11
  • DOI: 10.1063/1.467943

Types of Valence
journal, July 1921

Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing
journal, January 2012

  • Clemente-Juan, Juan M.; Coronado, Eugenio; Gaita-Ariño, Alejandro
  • Chemical Society Reviews, Vol. 41, Issue 22
  • DOI: 10.1039/c2cs35205b

Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms
journal, January 2002

  • Andriotis, Antonis N.; Mpourmpakis, Giannis; Froudakis, George E.
  • New Journal of Physics, Vol. 4
  • DOI: 10.1088/1367-2630/4/1/378

How are small endohedral silicon clusters stabilized?
journal, January 2012

  • Avaltroni, Fabrice; Steinmann, Stephan N.; Corminboeuf, Clémence
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 43
  • DOI: 10.1039/c2cp42097j

Formation of Metal-Encapsulating Si Cage Clusters
journal, February 2001

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