SPECTRAL PROPERTIES OF LARGE FULLERENES - FROM CLUSTER TO CRYSTAL

被引：16

作者：

DRABOLD, DA

ORDEJON, P

DONG, JJ

MARTIN, RM

机构：

[1] UNIV ILLINOIS,DEPT PHYS,URBANA,IL 61801

[2] UNIV ILLINOIS,MAT RES LAB,URBANA,IL 61801

来源：

SOLID STATE COMMUNICATIONS | 1995年 / 96卷 / 11期

基金：

美国国家科学基金会;

关键词：

FULLERENES; ELECTRONIC BAND STRUCTURE; PHONONS;

D O I：

10.1016/0038-1098(95)00562-5

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Electronic structure methods are used to explore fullerenes from C-60 to C-3840. The appearance and development of electronic and vibrational bands is tracked from the discrete molecular levels of small clusters to the quasi-continuous state density functions of large fullerenes. The electronic state density of C-2160 is very similar to monolayer graphite, while the vibrational spectrum differs from graphite, even for C-3840.

引用

页码：833 / 838

页数：6

共 19 条

[1] ENERGETICS OF LARGE FULLERENES - BALLS, TUBES, AND CAPSULES [J].

ADAMS, GB ;

SANKEY, OF ;

PAGE, JB ;

OKEEFFE, M ;

DRABOLD, DA .

SCIENCE, 1992, 256 (5065) :1792-1795

[2] MAXIMUM-ENTROPY APPROACH FOR LINEAR SCALING IN THE ELECTRONIC-STRUCTURE PROBLEM [J].

DRABOLD, DA ;

SANKEY, OF .

PHYSICAL REVIEW LETTERS, 1993, 70 (23) :3631-3634

[3] A COMPARISON OF METHODS FOR CALCULATING TIGHT-BINDING BOND-ENERGIES [J].

GLANVILLE, S ;

PAXTON, AT ;

FINNIS, MW .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1988, 18 (04) :693-718

[4] A NEW METHOD FOR DETERMINING EXCITED-STATES OF QUANTUM-SYSTEMS [J].

GROSSO, G ;

MARTINELLI, L ;

PARRAVICINI, GP .

NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS, 1993, 15 (2-3) :269-277

[5]

ITOH S, UNPUB PHYS REV B

[6]

JAYNES E., 1983, PAPERS PROBABILITY S

[7]

LANCZOS C, 1956, APPLIED ANAL, pCH2

[8] ORBITAL FORMULATION FOR ELECTRONIC-STRUCTURE CALCULATIONS WITH LINEAR SYSTEM-SIZE SCALING [J].