STRUCTURAL AND ELECTRONIC-PROPERTIES OF C-84 - A 1ST-PRINCIPLES STUDY

被引：66

作者：

WANG, XQ ^{[1
]}

WANG, CZ ^{[1
]}

ZHANG, BL ^{[1
]}

HO, KM ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL, US DOE, AMES LAB, DEPT PHYS & ASTRON, AMES, IA 50011 USA

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 69卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.69.69

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present the results of a first-principles calculation for the geometrical and electronic structure of four C84 fullerene isomers. The method we use is based on the all-electron local-density functional approach for molecules with complete geometry optimization. Our study confirms that two isomers with D2 and D2d symmetries are the most energetically favorable. Results from the present calculation are compared with recent experimental observations.

引用

页码：69 / 72

页数：4

共 28 条

[1] STRUCTURAL AND ELECTRONIC-PROPERTIES OF C-70
ANDREONI, W
GYGI, F
PARRINELLO, M
[J]. CHEMICAL PHYSICS LETTERS, 1992, 189 (03) : 241 - 244
[2] THE HIGHER FULLERENES - ISOLATION AND CHARACTERIZATION OF C76, C84, C90, C94, AND C70O, AN OXIDE OF D5H-C70
DIEDERICH, F
ETTL, R
RUBIN, Y
WHETTEN, RL
BECK, R
ALVAREZ, M
ANZ, S
SENSHARMA, D
WUDL, F
KHEMANI, KC
KOCH, A
[J]. SCIENCE, 1991, 252 (5005) : 548 - 551
[3] LOCAL DENSITY FUNCTIONAL ELECTRONIC-STRUCTURES OF 3 STABLE ICOSAHEDRAL FULLERENES
DUNLAP, BI
BRENNER, DW
MINTMIRE, JW
MOWREY, RC
WHITE, CT
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (22) : 8737 - 8741
[4] ISOLATION OF C76, A CHIRAL (D2) ALLOTROPE OF CARBON
ETTL, R
CHAO, I
DIEDERICH, F
WHETTEN, RL
[J]. NATURE, 1991, 353 (6340) : 149 - 153
[5] ELECTRONIC AND VIBRATIONAL PROPERTIES OF C60 AT FINITE TEMPERATURE FROM ABINITIO MOLECULAR-DYNAMICS
FEUSTON, BP
ANDREONI, W
PARRINELLO, M
CLEMENTI, E
[J]. PHYSICAL REVIEW B, 1991, 44 (08): : 4056 - 4059
[6] 3 CANDIDATES FOR THE STRUCTURE OF C-84
FOWLER, PW
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (12): : 1945 - 1946
[7] FREEMAN AJ, 1991, DENSITY FUNCTIONAL METHODS IN CHEMISTRY, P61
[8] EXPLICIT LOCAL EXCHANGE-CORRELATION POTENTIALS
HEDIN, L
LUNDQVIS.BI
[J]. JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, 1971, 4 (14): : 2064 - &
[9] ULTRAVIOLET PHOTOELECTRON-SPECTRA OF C84 AND KXC84
HINO, S
MATSUMOTO, K
HASEGAWA, S
KAMIYA, K
INOKUCHI, H
MORIKAWA, T
TAKAHASHI, T
SEKI, K
KIKUCHI, K
SUZUKI, S
IKEMOTO, I
ACHIBA, Y
[J]. CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) : 169 - 173
[10] C-60 HAS ICOSAHEDRAL SYMMETRY
JOHNSON, RD
MEIJER, G
BETHUNE, DS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (24) : 8983 - 8984

← 1 2 3 →