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

Takeshi Iwasa, Atsushi Nakajima

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)100-104
ページ数5
ジャーナルChemical Physics Letters
582
DOI
出版ステータスPublished - 2013

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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