Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1-2011

Journal or Book Title

Journal of Physical Chemistry A

Volume

115

Issue

5

First Page

899

Last Page

903

DOI

10.1021/jp109983x

Abstract

Neutral and anionic 13-atom aluminum clusters are studied with high-level, fully ab initio methods: second-order perturbation theory (MP2) and coupled cluster theory with singles, doubles, and perturbative triples (CCSD(T)). Energies and vibrational frequencies are reported for icosahedral and decahedral isomers, and are compared with density functional theory results. At the MP2 level of theory, with all of the basis sets employed, the icosahedral structure is energetically favored over the decahedral structure for both the neutral and anionic Al13 clusters. Hessian calculations imply that only the icosahedral structures are potential energy minima. The CCSD(T)/aug-cc-pVTZ adiabatic electron affinity of Al13 is found to be 3.57 eV, in excellent agreement with experiment.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 115 (2011): 899, doi:10.1021/jp109983x. Copyright 2011 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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