Size-Dependent Binding Energies of Methane to Small Gold Clusters

ChemPhysChem ◽  
2010 ◽  
Vol 11 (7) ◽  
pp. 1570-1577 ◽  
Author(s):  
Sandra M. Lang ◽  
Thorsten M. Bernhardt ◽  
Robert N. Barnett ◽  
Uzi Landman
Keyword(s):  
Gold Clusters ◽  
Binding Energies ◽  
Size Dependent

Cationic gold clusters ligated with differently substituted phosphines: effect of substitution on ligand reactivity and binding

2015 ◽  
Vol 17 (22) ◽  
pp. 14636-14646 ◽  
Author(s):  
Grant E. Johnson ◽  
Astrid Olivares ◽  
David Hill ◽  
Julia Laskin
Keyword(s):  
Ligand Binding ◽  
Lone Pair ◽  
Gold Clusters ◽  
Binding Energies ◽  
Phosphine Ligands ◽  
Strongly Correlated ◽  
P Loss ◽  
Ligand Reactivity ◽  
Cationic Gold

Loss of substituted phosphine ligands is strongly correlated with the electron donating ability of the phosphorous lone pair. The results indicate that the relative ligand binding energies increase in the order PMe3 < PPhMe2 < PPh2Me < PPh3 < PPh2Cy < PPhCy2 < PCy3.

Size-dependent binding energies and fine-structure splitting of excitonic complexes in single InAs/GaAs quantum dots

2007 ◽  
Vol 122-123 ◽  
pp. 735-739 ◽  
Author(s):  
S. Rodt ◽  
R. Seguin ◽  
A. Schliwa ◽  
F. Guffarth ◽  
K. Pötschke ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Fine Structure ◽  
Binding Energies ◽  
Size Dependent ◽  
Fine Structure Splitting ◽  
Structure Splitting

Examination of the Effect of Vacancy Detachment Rates on Kinetic Monte Carlo Simulations of bcc Metals

MRS Advances ◽  
2016 ◽  
Vol 1 (35) ◽  
pp. 2489-2494 ◽  
Author(s):  
Richard T Hoffman ◽  
Alexander P Moore ◽  
Chaitanya S Deo
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Void Formation ◽  
Binding Energies ◽  
Size Dependent ◽  
Bcc Metals ◽  
Bcc Lattice ◽  
Long Time ◽  
Kinetic Monte Carlo Simulations ◽  
Dynamics Simulations

ABSTRACTA Kinetic Monte Carlo simulation, using a modified version of the SPPARKS code, of simple defects and complex vacancy clusters was run on a bcc lattice. In this simulation the complexity of void formation was varied by introducing a detachment rate for individual vacancies leaving the void and either treating this value as constant for all size voids or having this value be dependent on the size of the void. Molecular Dynamics simulations were used to determine the binding energies of vacancies for voids of varying size. The simulation was then run over long time periods to determine the number of defects in the simulation under irradiation conditions. It was found that the additional complexity of size dependent void detachment rates had little effect on the defect concentrations and thus a constant barrier should be sufficient for simulations of voids in bcc metals.

Size-dependent dynamics in excited states of gold clusters: From oscillatory motion to photoinduced melting

2007 ◽  
Vol 127 (16) ◽  
pp. 164312 ◽  
Author(s):  
Jörg Stanzel ◽  
Florian Burmeister ◽  
Matthias Neeb ◽  
Wolfgang Eberhardt ◽  
Roland Mitrić ◽  
...  
Keyword(s):  
Excited States ◽  
Gold Clusters ◽  
Oscillatory Motion ◽  
Size Dependent

Photoelectrochemical analysis of size-dependent electronic structures of gold clusters supported on TiO2

Nanoscale ◽  
2012 ◽  
Vol 4 (14) ◽  
pp. 4217 ◽  
Author(s):  
Atsushi Kogo ◽  
Nobuyuki Sakai ◽  
Tetsu Tatsuma
Keyword(s):  
Electronic Structures ◽  
Gold Clusters ◽  
Size Dependent

Structural and Electronic Properties of Stable AunIr2 (n = 1 – 7) Clusters: Comparison with Pure Gold Clusters

2012 ◽  
Vol 67 (12) ◽  
pp. 729-738 ◽  
Author(s):  
Li-Ping Ding ◽  
Xiao-Yu Kuang ◽  
Peng Shao ◽  
Ming-Min Zhong ◽  
Yan-Fang Li
Keyword(s):  
Population Analysis ◽  
Magnetic Moments ◽  
Gold Clusters ◽  
Binding Energies ◽  
Pure Gold ◽  
Generalized Gradient ◽  
Geometrical Structures ◽  
Structural And Electronic Properties ◽  
Higher Spin ◽  
The Stability

The geometrical structures, relative stabilities, electronic and magnetic properties of AunIr2 (n = 1 - 7) clusters have been systematically investigated by using meta-generalized gradient approximation (meta-GGA) Tao-Perdew-Staroverov-Scuseria (TPSS) functional in comparison with pure gold clusters. The optimized geometries show that the two doping iridium atoms can affect the structure of the host cluster. Compared with the pure Aun+2 clusters, the lowest energy AunIr2 (n=1 - 7) clusters favour higher spin multiplicity except for Au7Ir2. Furthermore, the calculated binding energies, fragmentation energies, second-order difference energies, and the highest occupied-lowest unoccupied energy gaps indicate that the stability of AunIr2 is enhanced. Natural population analysis reveals that the charges transfer from the Aun frames to the iridium atoms for Au3;4;6;7Ir2 clusters. In addition, charges and magnetic moments of 6s, 5d, and 6p states for the iridium atoms in AunIr2 (n = 1 - 7) clusters are also analyzed and compared.

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