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Evidence of superatom electronic shells in ligand-stabilized aluminum clusters.
J Chem Phys ; 135(9): 094701, 2011 Sep 07.
Artigo em Inglês | MEDLINE | ID: mdl-21913777
ABSTRACT
Ligand-stabilized aluminum clusters are investigated by density functional theory calculations. Analysis of Kohn-Sham molecular orbitals and projected density of states uncovers an electronic shell structure that adheres to the superatom complex model for ligand-stabilized aluminum clusters. In this current study, we explain how the superatom complex electron-counting rule is influenced by the electron-withdrawing ligand and a dopant atom in the metallic core. The results may guide the prediction of new stable ligand-stabilized (superatom) complexes, regardless of core and electron-withdrawing ligand composition.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Tipo de estudo: Policy_brief Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2011 Tipo de documento: Artigo País de afiliação: Finlândia