ELECTRONIC AND VIBRATIONAL PROPERTIES OF C60 AT FINITE TEMPERATURE FROM ABINITIO MOLECULAR-DYNAMICS

被引：107
作者：
FEUSTON, BP
ANDREONI, W
PARRINELLO, M
CLEMENTI, E
机构：
[1] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND
[2] IBM CORP,CTR SCI & ENGN COMPUTAT,KINGSTON,NY 12401
来源：
PHYSICAL REVIEW B | 1991年 / 44卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.44.4056
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A Car-Parrinello molecular-dynamics study of C60 in the fullerene structure has been performed. The ground-state properties were calculated and found to be in agreement with other theoretical estimates. The finite-temperature properties of such clusters are computed. These can be directly compared to experiments performed at finite temperature. The comparison is very favorable for structural, vibrational, and electronic properties.
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页码：4056 / 4059
页数：4
相关论文
共 38 条
[1]   STRUCTURAL, ELECTRONIC, AND VIBRATIONAL PROPERTIES OF SI(111)-2X1 FROM ABINITIO MOLECULAR-DYNAMICS [J].
ANCILOTTO, F ;
ANDREONI, W ;
SELLONI, A ;
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1990, 65 (25) :3148-3151
[2]   LOW-TEMPERATURE STRUCTURES OF C4 AND C10 FROM THE CAR-PARRINELLO METHOD - SINGLET-STATES [J].
ANDREONI, W ;
SCHARF, D ;
GIANNOZZI, P .
CHEMICAL PHYSICS LETTERS, 1990, 173 (5-6) :449-455
[3]   COMPUTER-SIMULATIONS OF SMALL SEMICONDUCTOR AND METAL-CLUSTERS [J].
ANDREONI, W .
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 19 (1-4) :31-36
[4]   SIMULATED ANNEALING OF CARBON CLUSTERS [J].
BALLONE, P ;
MILANI, P .
PHYSICAL REVIEW B, 1990, 42 (05) :3201-3204
[5]   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
[6]  
BRAGA M, IN PRESS Z PHYS D
[7]   SYMMETRY COORDINATES OF MOLECULAR VIBRATIONS OF FOOTBALLENE C-60 [J].
BRENDSDAL, E .
SPECTROSCOPY LETTERS, 1988, 21 (04) :319-339
[8]   CONDENSED AROMATICS .22. NORMAL COORDINATE ANALYSIS OF FOOTBALLENE C-60 [J].
BRENDSDAL, E ;
CYVIN, BN ;
BRUNVOLL, J ;
CYVIN, SJ .
SPECTROSCOPY LETTERS, 1988, 21 (04) :313-318
[9]  
CARR R, 1985, PHYS REV LETT, V55, P2471
[10]  
CARR R, 1988, NATO ADV STUDY I SER, P455
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