Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Role of vibronic interactions in the electronic properties of a silicon cluster, (SiH)(8)
Autore:
Kato, T; Yoshizawa, K; Yamabe, T;
Indirizzi:
Kyoto Univ, Dept Mol Engn, Sakyo Ku, Kyoto 6068501, Japan Kyoto Univ Kyoto Japan 6068501 Mol Engn, Sakyo Ku, Kyoto 6068501, Japan Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan Inst Fundamental Chem Kyoto Japan 6068103 Sakyo Ku, Kyoto 6068103, Japan
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 6, volume: 113, anno: 2000,
pagine: 2188 - 2198
SICI:
0021-9606(20000808)113:6<2188:ROVIIT>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
VISIBLE-LIGHT EMISSION; TETRASILABICYCLO<1.1.0>BUTANE SYSTEM; OPTICAL-PROPERTIES; POROUS SILICON; SIZE; 1,3-DI-TERT-BUTYL-2,2,4,4-TETRAKIS-(2,6-DIETHYLPHENYL)TETRASILABICYCLO<1.1.0>BU.; PHOTOLUMINESCENCE; OCTASILACUBANE; LUMINESCENCE; TETRAHEDRANE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
54
Recensione:
Indirizzi per estratti:
Indirizzo: Kato, T Kyoto Univ, Dept Mol Engn, Sakyo Ku, Kyoto 6068501, Japan Kyoto Univ Kyoto Japan 6068501 n, Sakyo Ku, Kyoto 6068501, Japan
Citazione:
T. Kato et al., "Role of vibronic interactions in the electronic properties of a silicon cluster, (SiH)(8)", J CHEM PHYS, 113(6), 2000, pp. 2188-2198

Abstract

The role of vibronic interactions in the optical properties of octasilacubane (SiH)(8) with O-h symmetry is studied. The lowest optically allowed transition occurs when an electron in the t(2u) highest occupied molecular orbital (HOMO) is promoted to the t(2g) lowest unoccupied molecular orbital (LUMO)+2 or an electron in the t(2g) HOMO-1 is promoted to the t(1u) LUMO, from the point of view of a one-electron approximation. How the frontier orbitals can couple to the molecular vibrations of (SiH)(8) is discussed in detail from density-functional-theory calculations. The vibronic coupling constants of some vibrational modes to the T-1(1u) electronic excited state that stems from the possible two lowest optically allowed transitions in (SiH)(8) are calculated. The low-frequency threefold degenerate T-2g mode of 197cm(-1) and the twofold degenerate E-g mode of 403 cm(-1) have large vibronic coupling constants, and the vibronic coupling would provide the absorption band at 3.5 eV with approximate energy separations of 25 and 50 meV, respectively, if the optical absorption spectrum is measured in the gas phase or dilute matrix. (C) 2000 American Institute of Physics. [S0021-9606(00)30830-3].

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/12/20 alle ore 02:08:31