Melting and freezing of metal clusters
A Aguado, MF Jarrold - Annual Review of Physical Chemistry, 2011 - annualreviews.org
Recent developments allow heat capacities to be measured for size-selected clusters
isolated in the gas phase. For clusters with tens to hundreds of atoms, the heat capacities …
isolated in the gas phase. For clusters with tens to hundreds of atoms, the heat capacities …
Theoretical study of the structural, energetic, and electronic properties of 55-atom metal nanoclusters: A DFT investigation within van der Waals corrections, spin–orbit …
MJ Piotrowski, CG Ungureanu… - The Journal of …, 2016 - ACS Publications
An atom-level ab initio understanding of the structural, energetic, and electronic properties of
nanoclusters with diameter size from 1 to 2 nm figures as a prerequisite to foster their …
nanoclusters with diameter size from 1 to 2 nm figures as a prerequisite to foster their …
Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co3O4) Nanoparticles: The Effect of Particle Size on Activity and Selectivity
The oxidative dehydrogenation of cyclohexane by cobalt oxide nanoparticles was studied
via temperature programmed reaction combined with in situ grazing incidence X-ray …
via temperature programmed reaction combined with in situ grazing incidence X-ray …
[图书][B] Handbook of nanophysics: principles and methods
KD Sattler - 2010 - taylorfrancis.com
Covering the key theories, tools, and techniques of this dynamic field, Handbook of
Nanophysics: Principles and Methods elucidates the general theoretical principles and …
Nanophysics: Principles and Methods elucidates the general theoretical principles and …
Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤ N≤ 75
M Itoh, V Kumar, T Adschiri, Y Kawazoe - The Journal of chemical …, 2009 - pubs.aip.org
The geometric and electronic structures of Na N, Cu N, and Ag N metal clusters are
systematically studied based on the density functional theory over a wide range of cluster …
systematically studied based on the density functional theory over a wide range of cluster …
Structural Rearrangement of Au–Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study
The structure, composition, and atomic distribution of nanoalloys under operating conditions
are of significant importance for their catalytic activity. In the present work, we use ab initio …
are of significant importance for their catalytic activity. In the present work, we use ab initio …
Thermal behavior of core-shell and three-shell layered clusters: Melting of and
The meltinglike transition of the Cu 1 Au 54 and Cu 12 Au 43 clusters is investigated by
canonical Monte Carlo simulations, based on the second-moment approximation of the tight …
canonical Monte Carlo simulations, based on the second-moment approximation of the tight …
Size and composition effect on structural properties and melting behaviors of Cu–Ag–Au ternary nanoalloys
H Yildirim, H Arslan - International Journal of Modern Physics C, 2020 - World Scientific
Structural optimization of ternary Cu–Ag–Au nanoalloys with 38 and 55 atoms was
performed using the basin-hopping algorithm and the Gupta many-body potential was …
performed using the basin-hopping algorithm and the Gupta many-body potential was …
Modeling of DFT quality neural network potential for sodium clusters: Application to melting of sodium clusters (Na20 to Na40)
S Chiriki, SS Bulusu - Chemical Physics Letters, 2016 - Elsevier
The present work demonstrates the use of computationally inexpensive neural network (NN)
potential for studying global optimizations and phase transitions in small to medium sized …
potential for studying global optimizations and phase transitions in small to medium sized …
“Magic melters” have geometrical origin
K Joshi, S Krishnamurty, DG Kanhere - Physical review letters, 2006 - APS
Recent experimental reports bring out extreme size sensitivity in the heat capacities of
gallium and aluminum clusters. In the present work we report results of our extensive ab …
gallium and aluminum clusters. In the present work we report results of our extensive ab …