Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
BONDING AND ELECTRONIC-PROPERTIES OF SUBSTITUTED FULLERENES C58B2 ANDC58N2
Autore:
KURITA N; KOBAYASHI K; KUMAHORA H; TAGO K;
Indirizzi:
HITACHI LTD,ENERGY RES LAB,7-2-1 OMIKA CHO HITACHI IBARAKI 31912 JAPAN
Titolo Testata:
Physical review. B, Condensed matter
fascicolo: 7, volume: 48, anno: 1993,
pagine: 4850 - 4854
SICI:
0163-1829(1993)48:7<4850:BAEOSF>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
ENERGY CALCULATIONS; CARBON FULLERENES; BINDING-ENERGIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
16
Recensione:
Indirizzi per estratti:
Citazione:
N. Kurita et al., "BONDING AND ELECTRONIC-PROPERTIES OF SUBSTITUTED FULLERENES C58B2 ANDC58N2", Physical review. B, Condensed matter, 48(7), 1993, pp. 4850-4854

Abstract

The binding energies and electronic properties of substituted fullerenes C58B2 and C58N2 have been calculated. by a self-consistent-field molecular-orbital (MO) method; their structures are optimized by a MO method with Harris-functional and spin-restricted approximations. The most striking change by multiple substitutions is that the binding energies (5.90 and 5.92 eV/atom) of C58N2 isomers are much smaller than that (6.05 eV/atom) of C60, while those (6.01 and 6.03 eV/atom) of C58B2isomers are almost the same. The energy gaps between the highest-occupied MO and the lowest-unoccupied MO are also changed by multiple substitutions, being 0.49 and 0.54 eV (C58B2 isomers), 0.23 and 0.28 eV (C58N2 isomers), and these sizes are much smaller than that (1.50 eV) ofC60.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/12/20 alle ore 01:12:55