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

Takeshi Iwasa, Atsushi Nakajima

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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

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Boron
Aluminum
Isomers
Electronic properties
Density functional theory
boron
isomers
Optical properties
density functional theory
aluminum
optical properties
electronics
orbitals
Atoms
spherical harmonics
Light absorption
Electronic structure
atoms
optical absorption
electronic structure

ASJC Scopus subject areas

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

Cite this

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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.",
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T1 - Geometric, electronic, and optical properties of a boron-doped aluminum cluster of B 2 Al21-

T2 - A density functional theory study

AU - Iwasa, Takeshi

AU - Nakajima, Atsushi

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N2 - 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.

AB - 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.

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