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• W2068930776 startingPage "899" @default.
• W2068930776 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 Al(13) clusters. Hessian calculations imply that only the icosahedral structures are potential energy minima. The CCSD(T)/aug-cc-pVTZ adiabatic electron affinity of Al(13) is found to be 3.57 eV, in excellent agreement with experiment." @default.
• W2068930776 created "2016-06-24" @default.
• W2068930776 creator A5010977651 @default.
• W2068930776 creator A5027065751 @default.
• W2068930776 date "2011-01-10" @default.
• W2068930776 modified "2023-09-26" @default.
• W2068930776 title "Electron Affinity of Al₁₃: A Correlated Electronic Structure Study" @default.
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• W2068930776 doi "https://doi.org/10.1021/jp109983x" @default.
• W2068930776 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21218839" @default.
• W2068930776 hasPublicationYear "2011" @default.
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