FORCE-CONSTANT MODEL OF A FULLERENE-BASED ON A FIRST-PRINCIPLES METHOD AND THE BOND-POPULATION ANALYSIS - APPLICATIONS TO C-60 AND C-70

被引：14

作者：

INOMATA, D ^{[1
]}

KURITA, N ^{[1
]}

SUZUKI, S ^{[1
]}

NAKAO, K ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.51.4533

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a method based on first-principles molecular-orbital (MO) calculations and a force-constant model with Mulliken's bond-population analysis to calculate vibrational properties of fullerenes. In this force-constant model, the parameters are determined by first-principles MO calculations based on the nonlocal-density-functional formalism. This method may be successfully applied to any higher fullerenes, because the number of force constants is extremely reduced by using the bond-population analysis. The calculated vibrational frequencies for C60 agree well with experimental ones. Also, we calculate the vibrational frequencies of C70 and reveal that three types of covalent bonds exist, double bonds, single bonds, and 1.5 bonds. We give a reasonable explanation to this remarkable feature of C70. © 1995 The American Physical Society.

引用

页码：4533 / 4540

页数：8

共 40 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] QUANTUM-CHEMICAL STUDY OF C84 FULLERENE ISOMERS [J].

BAKOWIES, D ;

KOLB, M ;

THIEL, W ;

RICHARD, S ;

AHLRICHS, R ;

KAPPES, MM .

CHEMICAL PHYSICS LETTERS, 1992, 200 (04) :411-417

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

BAKOWIES, D ;

GELESSUS, A ;

THIEL, W .

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

[4] 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

[5] VIBRATIONAL RAMAN AND INFRARED-SPECTRA OF CHROMATOGRAPHICALLY SEPARATED C60 AND C70 FULLERENE CLUSTERS [J].

BETHUNE, DS ;

MEIJER, G ;

TANG, WC ;

ROSEN, HJ ;

GOLDEN, WG ;

SEKI, H ;

BROWN, CA ;

DEVRIES, MS .

CHEMICAL PHYSICS LETTERS, 1991, 179 (1-2) :181-186

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

COLT, JR ;

SCUSERIA, GE .

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

[7] 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

[8] ISOTOPE EFFECT ON SUPERCONDUCTIVITY IN RB3C60 [J].

EBBESEN, TW ;

TSAI, JS ;

TANIGAKI, K ;

TABUCHI, J ;

SHIMAKAWA, Y ;

KUBO, Y ;

HIROSAWA, I ;

MIZUKI, J .

NATURE, 1992, 355 (6361) :620-622

[9] INTRAMOLECULAR-FORCE-CONSTANT MODEL FOR C-60 [J].

FELDMAN, JL ;

BROUGHTON, JQ ;

BOYER, LL ;

REICH, DE ;

KLUGE, MD .

PHYSICAL REVIEW B, 1992, 46 (19) :12731-12736

[10] 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

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