Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster

Senanayake, Ravithree D.; Akimov, Alexey V.; Aikens, Christine M.

doi:10.1021/acs.jpcc.6b09731

Title: Theoretical Investigation of Electron and Nuclear Dynamics in the [Au₂₅(SH)₁₈]^-1 Thiolate-Protected Gold Nanocluster

Authors:

Senanayake, Ravithree D. ^[1];

^[2];

^[1]

Department of Chemistry, Kansas State University, Manhattan, Kansas 66506, United States
Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States

Publication Date:: Fri Nov 11 00:00:00 EST 2016

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1366549

Grant/Contract Number:: SC0012273

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. C Journal Volume: 121 Journal Issue: 20; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Senanayake, Ravithree D., Akimov, Alexey V., and Aikens, Christine M. Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.jpcc.6b09731.

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                    Senanayake, Ravithree D., Akimov, Alexey V., & Aikens, Christine M. Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster.  United States.  https://doi.org/10.1021/acs.jpcc.6b09731

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                    Senanayake, Ravithree D., Akimov, Alexey V., and Aikens, Christine M. Fri .  
"Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster".  United States.  https://doi.org/10.1021/acs.jpcc.6b09731.

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@article{osti_1366549,

  title        = {Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster},

  author       = {Senanayake, Ravithree D. and Akimov, Alexey V. and Aikens, Christine M.},

  abstractNote = {},

  doi          = {10.1021/acs.jpcc.6b09731},

  journal      = {Journal of Physical Chemistry. C},

  number       = 20,

  volume       = 121,

  place        = {United States},

  year         = {Fri Nov 11 00:00:00 EST 2016},

  month        = {Fri Nov 11 00:00:00 EST 2016}

}

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Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Origin of Discrete Optical Absorption Spectra of M 25 (SH) 18 − Nanoparticles (M = Au, Ag) journal, November 2008

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems journal, October 2013

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Proton transfer in solution: Molecular dynamics with quantum transitions journal, September 1994

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Title: Theoretical Investigation of Electron and Nuclear Dynamics in the [Au₂₅(SH)₁₈]^-1 Thiolate-Protected Gold Nanocluster

Generalized Gradient Approximation Made Simple
journal, October 1996

Origin of Discrete Optical Absorption Spectra of M ₂₅ (SH) ₁₈ ⁻ Nanoparticles (M = Au, Ag)
journal, November 2008

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
journal, October 2013

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
journal, July 1967

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

Transition from nanoparticle to molecular behavior: a femtosecond transient absorption study of a size-selected 28 atom gold cluster
journal, April 2002

Proton transfer in solution: Molecular dynamics with quantum transitions
journal, September 1994

Nanoelectrochemistry: Metal Nanoparticles, Nanoelectrodes, and Nanopores
journal, July 2008

Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
journal, October 2005

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

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Efficient Visible-Light Photocatalytic Water Splitting by Minute Amounts of Gold Supported on Nanoparticulate CeO ₂ Obtained by a Biopolymer Templating Method
journal, May 2011

Decoherence-induced surface hopping
journal, December 2012

Chemistry with ADF
journal, January 2001

Influence of Excitation Wavelength (UV or Visible Light) on the Photocatalytic Activity of Titania Containing Gold Nanoparticles for the Generation of Hydrogen or Oxygen from Water
journal, January 2011

Nonlinear optical properties of quantum sized gold clusters
conference, August 2008

Metal-Cluster-Sensitized Solar Cells. A New Class of Thiolated Gold Sensitizers Delivering Efficiency Greater Than 2%
journal, June 2013

Mixed quantum–classical dynamics
journal, January 1998

XSEDE: Accelerating Scientific Discovery
journal, September 2014

Ab initio phonon-coupled nonadiabatic relaxation dynamics of [Au ₂₅ (SH) ₁₈ ] ⁻ clusters: Phonon-coupled relaxation dynamics of [Au ₂₅ (SH) ₁₈ ] ^- clusters
journal, October 2015

Superatom State-Resolved Dynamics of the Au ₂₅ (SC ₈ H ₉ ) ₁₈ ^– Cluster from Two-Dimensional Electronic Spectroscopy
journal, February 2016

Quantum-Sized Gold Clusters as Efficient Two-Photon Absorbers
journal, April 2008

Unique Ultrafast Visible Luminescence in Monolayer-Protected Au ₂₅ Clusters
journal, December 2010

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
journal, January 2014

Controlled reduction for size selective synthesis of thiolate-protected gold nanoclusters Aun(n = 20, 24, 39, 40)
journal, January 2012

Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties
journal, September 1998

Catalysis with TiO ₂ /Gold Nanocomposites. Effect of Metal Particle Size on the Fermi Level Equilibration
journal, April 2004

Photocatalysis of Au25-modified TiO2 under visible and near infrared light
journal, July 2010

Visible to Infrared Luminescence from a 28-Atom Gold Cluster
journal, April 2002

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Monolayer-Protected Cluster Molecules
journal, January 2000

Surface Plasmon-Driven Water Reduction: Gold Nanoparticle Size Matters
journal, July 2014

An Ultrafast Look at Au Nanoclusters
journal, May 2013

Excited-State Behavior of Luminescent Glutathione-Protected Gold Clusters
journal, December 2013

Theoretical Insights into the Origin of Photoluminescence of Au ₂₅ (SR) ₁₈ ^– Nanoparticles
journal, August 2016

Femtosecond Relaxation Dynamics of Au ₂₅ L ₁₈ ⁻ Monolayer-Protected Clusters
journal, May 2009

Correlating the Crystal Structure of A Thiol-Protected Au₂₅ Cluster and Optical Properties
journal, May 2008

Gold Nanoelectrodes of Varied Size: Transition to Molecule-Like Charging
journal, June 1998

Atomically Precise Au25(SR)18 Nanoparticles as Catalysts for the Selective Hydrogenation of α,β-Unsaturated Ketones and Aldehydes
journal, January 2010

Reversible Switching of Magnetism in Thiolate-Protected Au ₂₅ Superatoms
journal, February 2009

Temperature-Dependent Photoluminescence of Structurally-Precise Quantum-Confined Au ₂₅ (SC ₈ H ₉ ) ₁₈ and Au ₃₈ (SC ₁₂ H ₂₅ ) ₂₄ Metal Nanoparticles
journal, September 2014

Size-Dependent Excited State Behavior of Glutathione-Capped Gold Clusters and Their Light-Harvesting Capacity
journal, July 2014

Stable Au ₂₅ (SR) ₁₈ /TiO ₂ Composite Nanostructure with Enhanced Visible Light Photocatalytic Activity
journal, August 2013

Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 A Resolution
journal, October 2007

Crystal Structure of the Gold Nanoparticle [N(C ₈ H ₁₇ ) ₄ ][Au ₂₅ (SCH ₂ CH ₂ Ph) ₁₈ ]
journal, March 2008

M ULTIDIMENSIONAL F EMTOSECOND C ORRELATION S PECTROSCOPIES OF E LECTRONIC AND V IBRATIONAL E XCITATIONS
journal, October 2000

Relaxation dynamics of Au25L18 nanoclusters studied by femtosecond time-resolved near infrared transient absorption spectroscopy
journal, January 2012

Photoelectrochemical analysis of size-dependent electronic structures of gold clusters supported on TiO2
journal, January 2012

Relativistic regular two‐component Hamiltonians
journal, September 1993