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Titolo:
THEORETICAL PREDICTION OF A POLYCYCLIC MODIFICATION OF POLYTHIAZYL - A NEW MOLECULAR SUPERCONDUCTOR
Autore:
JONES WH; BARDO RD;
Indirizzi:
UNIV W FLORIDA,DEPT CHEM,11000 UNIV PKWY PENSACOLA FL 32514 USN,CTR SURFACE WARFARE SILVER SPRING MD 20903
Titolo Testata:
Journal of physical chemistry
fascicolo: 19, volume: 97, anno: 1993,
pagine: 4974 - 4983
SICI:
0022-3654(1993)97:19<4974:TPOAPM>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
POLYMERIC SULFUR NITRIDE; TETRASULFUR DINITRIDE; CRYSTAL-STRUCTURE; GROUND-STATES; (SN)X; NITROGEN; CARBON; S2N2; SET;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
36
Recensione:
Indirizzi per estratti:
Citazione:
W.H. Jones e R.D. Bardo, "THEORETICAL PREDICTION OF A POLYCYCLIC MODIFICATION OF POLYTHIAZYL - A NEW MOLECULAR SUPERCONDUCTOR", Journal of physical chemistry, 97(19), 1993, pp. 4974-4983

Abstract

MNDO and AM1 calculations indicate that polythiazyl, (SN)x, could, under high pressure, undergo exothermic formation of a polycyclic (SNNS)x. The methods give satisfactory geometries for the known S3N3-, S3N2Cl+, S3N2, and S4N2 and a heat of formation in reasonable agreement with the ''experimental'' value for S4N4(g). In (SNNS)x the nearest-neighbor S-S distances and the S to N charge transfer are reduced relative to (SN)x, and the S atoms are linearly disposed. Studies of three model compounds suggest that decomposition of the polymer would be initiated by scission of N-S bonds and that its kinetic stability would be comparable with that of polythiazyl. Although no specific mechanism for superconductivity in these materials is introduced here, an analysis of the high-pressure behavior of (SN)x suggests the possibility that because (SNNS)x would have a more rigid chain, a shorter S-S intrachain distance, and a lesser charge transfer from S to N than (SN)x, the superconducting T(c) of a sufficiently long structure for (SNNS)x could exceed that for compressed semimetallic (SN)x which, at present, is theonly empirically known, undoped polymer which becomes superconducting.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 16/07/20 alle ore 16:09:09