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Titolo:
MOLECULAR-DYNAMICS STUDIES OF TITANYLPHTHALOCYANINE CRYSTALS
Autore:
OKADA O; KLEIN ML;
Indirizzi:
FUJI XEROX CO LTD,MAT RES LAB,1600 TAKEMATSU MINAMIASHIGARA KANAGAWA 25001 JAPAN UNIV PENN,DEPT CHEM PHILADELPHIA PA 19104
Titolo Testata:
Journal of the Chemical Society. Faraday transactions
fascicolo: 13, volume: 92, anno: 1996,
pagine: 2463 - 2467
SICI:
0956-5000(1996)92:13<2463:MSOTC>2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
RIETVELD ANALYSIS; SIMULATIONS; SYSTEMS; PHTHALOCYANINE; TEMPERATURE; POTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
24
Recensione:
Indirizzi per estratti:
Citazione:
O. Okada e M.L. Klein, "MOLECULAR-DYNAMICS STUDIES OF TITANYLPHTHALOCYANINE CRYSTALS", Journal of the Chemical Society. Faraday transactions, 92(13), 1996, pp. 2463-2467

Abstract

Molecular dynamics calculations have been used to study the stabilityof a titanylphthalocyanine (TiOPc) crystal called Y-form. This crystal is of interest as a photoconductive material. A Parrinello-Rahman molecular dynamics calculation and a rigid-molecule intermolecular potential have been used in this study. The proposed TiOPc Y-form crystal structure was found from powder X-ray diffraction analysis to be stablefrom 300 to 600 K, indicating that the crystal structure proposed is reasonable.

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Documento generato il 11/08/20 alle ore 15:42:22