Geometric, electronic, and optical properties of a boron-doped aluminum cluster of B 2 Al21-: A density functional theory study

Takeshi Iwasa, Atsushi Nakajima

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We present the physicochemical properties for the lowest-energy isomer of a boron-doped aluminum cluster of B2Al21-. The isomer was obtained by basin-hopping minimization based on the density functional theory, starting from a face-sharing bi-icosahedral structure in which two boron atoms were endohedrally doped to each icosahedron. The lowest-energy isomer is a triangular form in which an aluminum cage encapsulates two boron atoms endohedrally. The electronic structure was analyzed by projecting Kohn-Sham orbitals onto the spherical harmonics; occupied and unoccupied frontier orbitals are dominantly G- and H-symmetries, respectively. Optical absorption is mainly assigned to G to H transitions.

Original languageEnglish
Pages (from-to)100-104
Number of pages5
JournalChemical Physics Letters
Volume582
DOIs
Publication statusPublished - 2013 Aug 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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