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SmB6- Cluster Anion: Covalency Involving f Orbitals.
Robinson, Paul J; Zhang, Xinxing; McQueen, Tyrel; Bowen, Kit H; Alexandrova, Anastassia N.
Afiliação
  • Robinson PJ; Department of Chemistry and Biochemistry, University of California, Los Angeles , 607 Charles E. Young Drive East, Los Angeles, California 90095, United States.
  • Zhang X; Department of Chemistry and Materials Science, Johns Hopkins University , 3400 N. Charles Street, Baltimore, Maryland 21218, United States.
  • McQueen T; Department of Chemistry and Materials Science, Johns Hopkins University , 3400 N. Charles Street, Baltimore, Maryland 21218, United States.
  • Bowen KH; Department of Chemistry and Materials Science, Johns Hopkins University , 3400 N. Charles Street, Baltimore, Maryland 21218, United States.
  • Alexandrova AN; Department of Chemistry and Biochemistry, University of California, Los Angeles , 607 Charles E. Young Drive East, Los Angeles, California 90095, United States.
J Phys Chem A ; 121(8): 1849-1854, 2017 Mar 02.
Article em En | MEDLINE | ID: mdl-28182423
While boride clusters of alkali and transition metals have been observed and extensively characterized, so far little is known about lanthanide-boron clusters. Lanthanide-boride solids are intriguing, however, and therefore it is of interest to understand the fundamental electronic properties of such systems, also on the subnano scale. We report a joint experimental photoelectron spectroscopic and theoretical study of the SmB6- anion, iso-stoichiometric to the SmB6 solid-a topological Kondo insulator. The cluster is found to feature strong static and dynamic electron correlations and relativistic components, calling for treatment with CASPT2 and up sixth-order Douglass-Kroll-Hess (DKH) relativistic correction. The cluster has a C2v structure and covalent Sm-B bonds facilitated by f atomic orbitals on Sm, which are typically thought to be contracted and inert. Additionally, the cluster retains the double antiaromaticity of the B62- cluster.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article