STABLE STRUCTURES AND ELECTRONIC-PROPERTIES OF C-70 AND 7 ISOMERS OF C-80

被引：3

作者：

FUJITA, M ^{[1
]}

KURITA, N ^{[1
]}

NAKAO, K ^{[1
]}

机构：

[1] HITACHI LTD,ENERGY RES LAB,HITACHI,IBARAKI 31912,JAPAN

来源：

SYNTHETIC METALS | 1995年 / 70卷 / 1-3期

关键词：

D O I：

10.1016/0379-6779(94)02938-U

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Performing an ab-initio molecular orbital calculation we study structural and electronic properties for abundantly isolated C-70 and nonisolated C-80. In C-70 the existence of a metastable structure is found. Concerning with C-80, we examine the seven isomers and discuss the stability and the possibility of existence.

引用

页码：1509 / 1510

页数：2

共 25 条

[1] LA2C80 - A SOLUBLE DIMETALLOFULLERENE [J].

ALVAREZ, MM ;

GILLAN, EG ;

HOLCZER, K ;

KANER, RB ;

MIN, KS ;

WHETTEN, RL .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (26) :10561-10563

[2] QUANTUM-CHEMICAL STUDY OF C-78 FULLERENE ISOMERS [J].

BAKOWIES, D ;

GELESSUS, A ;

THIEL, W .

CHEMICAL PHYSICS LETTERS, 1992, 197 (03) :324-329

[3] (ETA-2-C70)IR(CO)CL(PPH3)2 - THE SYNTHESIS AND STRUCTURE OF AN ORGANOMETALLIC DERIVATIVE OF A HIGHER FULLERENE [J].

BALCH, AL ;

CATALANO, VJ ;

LEE, JW ;

OLMSTEAD, MM ;

PARKIN, SR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (23) :8953-8955

[4] AN ABINITIO STUDY OF THE C-78 FULLERENE ISOMERS [J].

COLT, JR ;

SCUSERIA, GE .

CHEMICAL PHYSICS LETTERS, 1992, 199 (06) :505-512

[5] AN ABINITIO STUDY OF THE C-76 FULLERENE ISOMERS [J].

COLT, JR ;

SCUSERIA, GE .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (25) :10265-10268

[6] THE HIGHER FULLERENES - ISOLATION AND CHARACTERIZATION OF C76, C84, C90, C94, AND C70O, AN OXIDE OF D5H-C70 [J].

DIEDERICH, F ;

ETTL, R ;

RUBIN, Y ;

WHETTEN, RL ;

BECK, R ;

ALVAREZ, M ;

ANZ, S ;

SENSHARMA, D ;

WUDL, F ;

KHEMANI, KC ;

KOCH, A .

SCIENCE, 1991, 252 (5005) :548-551

[7] SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].

HARRIS, J .

PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779

[8]

Heath J.R., 1991, FULLERENES SYNTHESIS, P1

[9] NONLOCAL-DENSITY-FUNCTIONAL BOND-ENERGY CALCULATIONS OF CAGE-SHAPED CARBON FULLERENES - C-32 AND C-60 [J].

KOBAYASHI, K ;

KURITA, N ;

KUMAHORA, H ;

TAGO, K ;

OZAWA, K .

PHYSICAL REVIEW B, 1992, 45 (23) :13690-13693

[10] THE STABILITY OF THE FULLERENES C-24, C-28, C-32, C-36, C-50, C-60 AND C-70 [J].

KROTO, HW .

NATURE, 1987, 329 (6139) :529-531

← 1 2 3 →