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 language | English |
|---|---|
| Pages (from-to) | 100-104 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 582 |
| DOIs | |
| Publication status | Published - 2013 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
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Geometric, electronic, and optical properties of a boron-doped aluminum cluster of B 2 Al21- : A density functional theory study. / Iwasa, Takeshi; Nakajima, Atsushi.
In: Chemical Physics Letters, Vol. 582, 2013, p. 100-104.Research output: Contribution to journal › Article
}
TY - JOUR
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
PY - 2013
Y1 - 2013
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.
UR - http://www.scopus.com/inward/record.url?scp=84883219843&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84883219843&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.07.034
DO - 10.1016/j.cplett.2013.07.034
M3 - Article
AN - SCOPUS:84883219843
VL - 582
SP - 100
EP - 104
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -