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Titolo:
Boron B-12 cluster embedded in graphitic fragments
Autore:
Peeters, A; Van Alsenoy, C; March, NH; Klein, DJ; Van Doren, VE;
Indirizzi:
Univ Instelling Antwerp, Dept Chem, B-2610 Wilrijk, Belgium Univ Instelling Antwerp Wilrijk Belgium B-2610 , B-2610 Wilrijk, Belgium Univ Oxford, Oxford OX1 2JD, England Univ Oxford Oxford England OX1 2JDUniv Oxford, Oxford OX1 2JD, England Texas A&M Univ, Galveston, TX 77553 USA Texas A&M Univ Galveston TX USA 77553 s A&M Univ, Galveston, TX 77553 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 43, volume: 105, anno: 2001,
pagine: 10546 - 10553
SICI:
1520-6106(20011101)105:43<10546:BBCEIG>2.0.ZU;2-D
Fonte:
ISI
Lingua:
ENG
Soggetto:
ABINITIO CALCULATIONS; NITRIDE NANOTUBES; CARBON NANOTUBES; AB-INITIO; N=2-14; LAYERS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: Van Alsenoy, C Univ Instelling Antwerp, Dept Chem, Univ Plein 1, B-2610 Wilrijk, Belgium Univ Instelling Antwerp Univ Plein 1 Wilrijk Belgium B-2610
Citazione:
A. Peeters et al., "Boron B-12 cluster embedded in graphitic fragments", J PHYS CH B, 105(43), 2001, pp. 10546-10553

Abstract

Subsequent to work by Boustani on B-12 clusters in free space, a study is made of B-12 clusters embedded in graphitic fragments with use of Hartree-Fock methodology. To gain insight about defect embedding for an extended graphite layer, clusters of varying sizes up to 336 C atoms have been studied. Bonding density maps are presented, and bond lengths and valence angles are tabulated for the smallest and the largest clusters studied. Attention isalso given in these large clusters to the way the displacements of C atomsfrom their "ideal" pure-graphitic positions fall off with distance from the B-12 defect.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/04/20 alle ore 09:46:07