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Titolo:
Ab initio studies of 5-atom ring carbon and silicon amorphous clusters both pure and with group-V impurities
Autore:
Valladares, RM; Diaz, CC; Arroyo, M; Mc Nelis, MA; Valladares, AA;
Indirizzi:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico Univ Nacl Autonoma Mexico Mexico City DF Mexico 04510 y 04510, DF, Mexico Univ Nacl Autonoma Mexico, Fac Ciencias, Dept Fis, Mexico City 04510, DF, Mexico Univ Nacl Autonoma Mexico Mexico City DF Mexico 04510 y 04510, DF, Mexico
Titolo Testata:
PHYSICAL REVIEW B
fascicolo: 3, volume: 62, anno: 2000,
pagine: 2220 - 2226
SICI:
0163-1829(20000715)62:3<2220:AISO5R>2.0.ZU;2-E
Fonte:
ISI
Lingua:
ENG
Soggetto:
SI; CRYSTALLINE; TRANSITION; PHASES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
23
Recensione:
Indirizzi per estratti:
Indirizzo: Valladares, AA Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal70-360, MexicoCity 04510, DF, Mexico Univ Nacl Autonoma Mexico Apartado Postal 70-360 Mexico City DF Mexico 04510
Citazione:
R.M. Valladares et al., "Ab initio studies of 5-atom ring carbon and silicon amorphous clusters both pure and with group-V impurities", PHYS REV B, 62(3), 2000, pp. 2220-2226

Abstract

We have constructed hydrogen saturated carbon and silicon clusters with only 5-atom rings to study their effect on the electronic properties of the corresponding amorphous materials. Using density functional theory and the local density approximation we calculate the electronic structure of pure and contaminated clusters, symmetric and nonsymmetric, with the impurity in the center or in the nearest neighbor position. For the pure cluster we find, by comparison to reference clusters with 6-atom boat-type rings, that thepentagonal clusters have a narrower valence band and that the top of the valence band moves to lower energies. Without the hydrogen contribution the energy gap for the pentagonal carbon cluster is larger than that for the hexagonal one and the gap for both silicon clusters is practically the same, contrary to expectations due only to size. For the impure clusters the carbon gap values decrease as the atomic number of the impurity increases, whereas the effect is opposite for silicon; also, the width of the valence bandis larger in all eases than that for the pure clusters.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 07:48:17