Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

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 …

Nanothermodynamics of metal nanoparticles

ZH Li, DG Truhlar - Chemical Science, 2014 - pubs.rsc.org
Metal nanoparticles have been widely used as functional materials in physics, chemistry,
and biology. Understanding their unique thermodynamic properties is essential both for …

Structures and stabilities of Aln+, Aln, and Aln−(n= 13–34) clusters

A Aguado, JM López - The Journal of chemical physics, 2009 - pubs.aip.org
Putative global minima of neutral (Al n) and singly charged (⁠ Al n+ and Al n−⁠) aluminum
clusters with n= 13–34 have been located from first-principles density functional theory …

A molecular dynamics study of collisional heat transfer to nanoclusters in the gas phase

H Yang, G Song, CJ Hogan Jr - Journal of Aerosol Science, 2022 - Elsevier
Nanoclusters in the gas phase grow by condensation and coagulation, which heat up
nanoclusters, creating thermal non-equilibrium with the surrounding gas. The extent of non …

Photoelectron spectroscopy of cold aluminum cluster anions: Comparison with density functional theory results

L Ma, A Aguado - The Journal of chemical physics, 2010 - pubs.aip.org
Photoelectron spectra of cold aluminum cluster anions Al n− have been measured in the
size range n= 13–75 and are compared to the results of density functional theory …

Computational study of the surface properties of aluminum nanoparticles

B Medasani, I Vasiliev - Surface science, 2009 - Elsevier
We calculate the surface energy, surface stress, and lattice contraction of Al nanoparticles
using ab initio density functional and empirical computational techniques. Ab initio …

Premelting and postmelting in clusters

C Hock, C Bartels, S Straßburg, M Schmidt… - Physical review …, 2009 - APS
Caloric curves for sodium clusters with N= 139 and 147 atoms show a fine structure near the
solid-to-liquid transition. Neither of the two sizes exhibit surface melting. For N= 139 …

[HTML][HTML] Excess thermal energy and latent heat in nanocluster collisional growth

H Yang, Y Drossinos, CJ Hogan - The Journal of Chemical Physics, 2019 - pubs.aip.org
Nanoclusters can form and grow by nanocluster-monomer collisions (condensation) and
nanocluster-nanocluster collisions (coagulation). During growth, product nanoclusters have …

Structures of Aln, its anions and cations up to n= 34: a theoretical investigation

N Drebov, R Ahlrichs - The Journal of chemical physics, 2010 - pubs.aip.org
Structures of Aln⁠, its anions and cations up to n=34⁠: A theoretical investigation | The Journal
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