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Titolo:
ON THE INTRINSIC CONDUCTIVITY OF POLYSULPHUR-NITRIDE
Autore:
MEI CJ; MONKHORST HJ; BARTLETT RJ;
Indirizzi:
UNIV FLORIDA,DEPT CHEM & PHYS,QUANTUM THEORY PROJECT GAINESVILLE FL 32611
Titolo Testata:
Zeitschrift fur Physik. B, Condensed matter
fascicolo: 1, volume: 101, anno: 1996,
pagine: 73 - 78
SICI:
0722-3277(1996)101:1<73:OTICOP>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
HARTREE-FOCK; CHAIN; (SN)X; SYSTEMS; STATE; S2N2;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
27
Recensione:
Indirizzi per estratti:
Citazione:
C.J. Mei et al., "ON THE INTRINSIC CONDUCTIVITY OF POLYSULPHUR-NITRIDE", Zeitschrift fur Physik. B, Condensed matter, 101(1), 1996, pp. 73-78

Abstract

Polysulphur-nitride, (SN)(x), is an unusually interesting polymer. Its solid phase and that of the parent molecular crystal have the same space group symmetry, with the same atoms and electrons per unit cell and very slight differences in bond lengths. Yet, they have completely different electronic properties. Accurate electronic structure calculations have been carried out for the polymer and molecular crystal phases at Hartree-Fock, Hartree and Local density Approximation levels. The results are qualitatively the same at these levels, and they are consistent with experimental observations. This shows that correlation does not play a deciding role. The results also re-emphasize a way to synthesize conducting polymers by polymerizing monomer molecules from their crystal phase. Simulations like in this work can be valuable to guide synthesis.

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Documento generato il 22/10/20 alle ore 08:45:26