Energy landscapes: calculating pathways and rates

DJ Wales - International Reviews in Physical Chemistry, 2006 - Taylor & Francis
The stationary points of a potential energy surface provide a convenient framework for
coarse-graining calculations of thermodynamics and kinetics. Thermodynamic properties …

Energy landscapes

DJ Wales - Atomic clusters and nanoparticles. Agregats atomiques …, 2002 - Springer
This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …

Self-assembly of patchy particles

Z Zhang, SC Glotzer - Nano letters, 2004 - ACS Publications
Molecular simulations are performed to study the self-assembly of particles with discrete,
attractive interaction sites−“patches”− at prescribed locations on the particle surface. Chains …

Size-dependent melting temperature of individual nanometer-sized metallic clusters

T Castro, R Reifenberger, E Choi, RP Andres - Physical review B, 1990 - APS
Gold and silver clusters with diameters in the nanometer-size range were grown in an inert-
gas beam and deposited on the end of a tungsten field emitter. The field-emission current …

100 Years of the Lennard-Jones Potential

P Schwerdtfeger, DJ Wales - Journal of Chemical Theory and …, 2024 - ACS Publications
It is now 100 years since Lennard-Jones published his first paper introducing the now
famous potential that bears his name. It is therefore timely to reflect on the many …

Melting of small gold particles: Mechanism and size effects

F Ercolessi, W Andreoni, E Tosatti - Physical Review Letters, 1991 - APS
We present extensive molecular-dynamics simulations of small gold particles of N= 100–900
atoms. We use a many-body interatomic potential of proven accuracy for gold surfaces …

Size dependent thermal vibrations and melting in nanocrystals

FG Shi - Journal of materials research, 1994 - Springer
A simple model for the size-dependent amplitude of the atomic thermal vibrations of a
nanocrystal is presented which leads to the development of a model for the size dependent …

Mass spectra and time‐of‐flight distributions of helium cluster beams

H Buchenau, EL Knuth, J Northby… - The Journal of …, 1990 - pubs.aip.org
Liquid helium clusters are produced by expanding gaseous 4 He into a vacuum from a cold
source with temperatures between 5 and 20 K at stagnation pressures from P 0= 8 to 20 bar …

Solid clusters above the bulk melting point

AA Shvartsburg, MF Jarrold - Physical Review Letters, 2000 - APS
The fact that the melting points of nanoparticles are always lower than those of the
corresponding bulk material is a paradigm supported by extensive experimental data for a …

[图书][B] What are Microclusters?

S Sugano, H Koizumi, S Sugano, H Koizumi - 1998 - Springer
Classification of the fragments which are obtained by successive division of material is given
according to their sizes. The particles are called fine particles when they consist of the order …