Title

Breaking A Tetrahedral Molecular Ion With Electrons: Study Of Nh +4

Abstract

We present first-principles calculations of the vibrational density of states (VDOS), the specific heat and the mean-squared displacement of the five lowest-energy isomers of Au 13 and of two low-energy FeAu 12 nanoparticles. We find that the vibrational contributions to the Helmholtz energy do not affect the energy ordering of the isomers. As expected, for nanoparticles the vibrational density of states differs dramatically from the function proposed by the Debye model. We demonstrate that, for the nanoclusters we studied, the alternative calculations of the Debye temperature yield significantly inconsistent results. We conclude that T D obtained from a particular thermodynamic property is neither applicable for deriving conclusions about other thermodynamic properties nor correlated with atomic bond strengths. Instead, in order to describe the temperature dependence of a nanoparticles mean-squared displacement and its specific-heat capacity, what is necessary is its discrete phonon spectrum. © 2012 IOP Publishing Ltd.

Publication Date

3-14-2012

Publication Title

Journal of Physics B: Atomic, Molecular and Optical Physics

Volume

45

Issue

10

Number of Pages

-

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-4075/45/5/051001

Socpus ID

84857609841 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84857609841

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