PREDICTION OF THE FUNDAMENTAL VIBRATIONAL FREQUENCIES FOR C-60 BY LOCAL-DENSITY FUNCTIONAL THEORY

被引：24

作者：

DIXON, DA

CHASE, BE

FITZGERALD, G

MATSUZAWA, N

机构：

[1] SONY CORP, RES CTR, HODOGAYA KU, YOKOHAMA, KANAGAWA 240, JAPAN

[2] CRAY RES INC, EAGAN, MN 55121 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 13期

关键词：

D O I：

10.1021/j100013a018

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The harmonic vibrational frequencies of C-60 have been calculated at the local density functional level by using analytic second derivatives. The calculated values for the observed infrared and Raman transitions are in good agreement with the experimental values and suggest that there are a number of misassigned bands based on thick film infrared and Raman measurements. The calculated transitions have been used to provide tentative assignments to the peaks observed by inelastic neutron scattering and high-resolution electron-energy-loss spectroscopy.

引用

收藏

页码：4486 / 4489

页数：4

相关论文

共 46 条

[11] ANALYTIC ENERGY DERIVATIVES IN THE NUMERICAL LOCAL-DENSITY-FUNCTIONAL APPROACH [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7245-7250

[12] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[13]

DELLEY B, 1991, DENSITY FUNCTIONAL METHODS IN CHEMISTRY, P101

[14] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[15] OBSERVATION OF HIGHER-ORDER RAMAN MODES IN C-60 FILMS [J].

DONG, ZH ;

ZHOU, P ;

HOLDEN, JM ;

EKLUND, PC ;

DRESSELHAUS, MS ;

DRESSELHAUS, G .

PHYSICAL REVIEW B, 1993, 48 (04) :2862-2865

[16] 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

[17] HIGH-RESOLUTION ELECTRON-ENERGY-LOSS SPECTROSCOPY OF THIN-FILMS OF C60 ON SI(100) [J].

GENSTERBLUM, G ;

PIREAUX, JJ ;

THIRY, PA ;

CAUDANO, R ;

VIGNERON, JP ;

LAMBIN, P ;

LUCAS, AA ;

KRATSCHMER, W .

PHYSICAL REVIEW LETTERS, 1991, 67 (16) :2171-2174

[18] ABINITIO CALCULATION OF PHONON DISPERSIONS IN SEMICONDUCTORS [J].

GIANNOZZI, P ;

DE GIRONCOLI, S ;

PAVONE, P ;

BARONI, S .

PHYSICAL REVIEW B, 1991, 43 (09) :7231-7242

[19] VIBRATIONAL AND DIELECTRIC-PROPERTIES OF C-60 FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY [J].

GIANNOZZI, P ;

BARONI, S .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (11) :8537-8539

[20] OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION [J].

GODBOUT, N ;

SALAHUB, DR ;

ANDZELM, J ;

WIMMER, E .

CANADIAN JOURNAL OF CHEMISTRY, 1992, 70 (02) :560-571

← 1 2 3 4 5 →