ABINITIO CALCULATIONS OF THE STRUCTURE AND DYNAMICS OF C-60 AND C-60(3-)

被引：15

作者：

JONES, R

LATHAM, CD

HEGGIE, MI

TORRES, VJB

OBERG, S

ESTREICHER, SK

机构：

[1] UNIV EXETER,DEPT COMP SCI,EXETER EX4 4PT,ENGLAND

[2] UNIV AVEIRO,INST NACL INVEST CIENT,DEPT & CTR FIS,P-3800 AVEIRO,PORTUGAL

[3] UNIV LULEA,DEPT MATH,S-95187 LULEA,SWEDEN

[4] TEXAS TECH UNIV,DEPT PHYS,LUBBOCK,TX 79409

来源：

PHILOSOPHICAL MAGAZINE LETTERS | 1992年 / 65卷 / 06期

关键词：

D O I：

10.1080/09500839208206000

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A local-density-functional cluster method is used to calculate the structure and vibrational modes of C60. We find C-C lengths in good agreement with observed values. The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprising shortening of the longer bonds. The second derivatives of the energy are evaluated and have enabled, for the first time, all the normal modes of the molecule to be found. We find these to be in fair agreement with the available experimental results.

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页码：291 / 298

页数：8

相关论文

共 20 条

[1] 1ST-PRINCIPLES QUANTUM-MOLECULAR-DYNAMICS STUDY OF THE VIBRATIONS OF ICOSAHEDRAL C60 [J].

ADAMS, GB ;

PAGE, JB ;

SANKEY, OF ;

SINHA, K ;

MENENDEZ, J ;

HUFFMAN, DR .

PHYSICAL REVIEW B, 1991, 44 (08) :4052-4055

[2] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[3] THE VIBRATIONAL RAMAN-SPECTRA OF PURIFIED SOLID FILMS OF C-60 AND C-70 [J].

BETHUNE, DS ;

MEIJER, G ;

TANG, WC ;

ROSEN, HJ .

CHEMICAL PHYSICS LETTERS, 1990, 174 (3-4) :219-222

[4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[5] CHARACTERIZATION OF C60 AND C70 CLUSTERS [J].

COX, DM ;

BEHAL, S ;

DISKO, M ;

GORUN, SM ;

GREANEY, M ;

HSU, CS ;

KOLLIN, EB ;

MILLAR, J ;

ROBBINS, J ;

ROBBINS, W ;

SHERWOOD, RD ;

TINDALL, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (08) :2940-2944

[6] ELECTRONIC AND VIBRATIONAL PROPERTIES OF C60 AT FINITE TEMPERATURE FROM ABINITIO MOLECULAR-DYNAMICS [J].

FEUSTON, BP ;

ANDREONI, W ;

PARRINELLO, M ;

CLEMENTI, E .

PHYSICAL REVIEW B, 1991, 44 (08) :4056-4059

[7] THE INFRARED-EMISSION SPECTRUM OF GAS-PHASE C60 (BUCKMINSTERFULLERENE) [J].

FRUM, CI ;

ENGLEMAN, R ;

HEDDERICH, HG ;

BERNATH, PF ;

LAMB, LD ;

HUFFMAN, DR .

CHEMICAL PHYSICS LETTERS, 1991, 176 (06) :504-508

[8] CRYSTAL-STRUCTURE OF OSMYLATED C60 - CONFIRMATION OF THE SOCCER BALL FRAMEWORK [J].

HAWKINS, JM ;

MEYER, A ;

LEWIS, TA ;

LOREN, S ;

HOLLANDER, FJ .

SCIENCE, 1991, 252 (5003) :312-313

[9]

HEBBARD AF, 1991, NATURE, V350, P600

[10] AB INITIO CALCULATIONS OF THE STRUCTURE AND PROPERTIES OF LARGE ATOMIC CLUSTERS [J].

Jones, R. .

MOLECULAR SIMULATION, 1989, 4 (1-3) :113-120