STRUCTURE AND PROPERTIES OF C-60 DIMERS BY GENERALIZED TIGHT-BINDING MOLECULAR-DYNAMICS

被引：101

作者：

MENON, M ^{[1
]}

SUBBASWAMY, KR ^{[1
]}

SAWTARIE, M ^{[1
]}

机构：

[1] BETHANY COLL,DEPT PHYS,BETHANY,WV 26032

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.49.13966

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Recent Raman-scattering investigations of visible- or ultraviolet-irradiated solid C60 film have revealed that the film consists of photopolymerized fullerene molecules with covalent intermolecular bonding in contrast to the weak van der Waals type bonding found in the crystal. In this report various C60 dimer geometries are studied to determine the most stable dimer configuration, using a recently developed generalized tight-binding molecular-dynamics technique. Comparison of calculated properties with experimental results strongly suggests that the linkage between C60 monomer units is across parallel double bonds reforming into a four-sided ring, giving a ''dumbbell'' structure.

引用

页码：13966 / 13969

页数：4

共 50 条

[1] STRUCTURE AND DYNAMICS OF C-60 AND C-70 FROM TIGHT-BINDING MOLECULAR-DYNAMICS
WANG, CZ
CHAN, CT
HO, KM
[J]. PHYSICAL REVIEW B, 1992, 46 (15): : 9761 - 9767
[2] UNIVERSAL PARAMETER TIGHT-BINDING MOLECULAR-DYNAMICS - APPLICATION TO C-60
MENON, M
SUBBASWAMY, KR
[J]. PHYSICAL REVIEW LETTERS, 1991, 67 (25) : 3487 - 3490
[3] FRAGMENTATION OF C-60, C-70 BY TIGHT-BINDING MOLECULAR-DYNAMICS APPROACH
KIM, E
OH, DH
OH, CW
LEE, YH
[J]. SYNTHETIC METALS, 1995, 70 (1-3) : 1495 - 1498
[4] ON THE TIGHT-BINDING THEORY OF C-60
GUO, D
MAZUMDAR, S
[J]. SYNTHETIC METALS, 1992, 49 (1-3) : 175 - 179
[5] TIGHT-BINDING APPROACH TO ELECTRONIC-STRUCTURE OF C-60
YORIKAWA, H
ITENISHI, M
MURAMATSU, S
[J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1993, 62 (10) : 3762 - 3763
[6] TIGHT-BINDING ELECTRONIC-STRUCTURE CALCULATIONS AND TIGHT-BINDING MOLECULAR-DYNAMICS WITH LOCALIZED ORBITALS
GOEDECKER, S
TETER, M
[J]. PHYSICAL REVIEW B, 1995, 51 (15): : 9455 - 9464
[7] STRUCTURE AND PROPERTIES OF AMORPHOUS GALLIUM-ARSENIDE BY TIGHT-BINDING MOLECULAR-DYNAMICS
MOLTENI, C
COLOMBO, L
MIGLIO, L
[J]. PHYSICAL REVIEW B, 1994, 50 (07): : 4371 - 4377
[8] Structural and vibrational properties of Si clathrates in a generalized tight-binding molecular-dynamics scheme
Menon, M
Richter, E
Subbaswamy, KR
[J]. PHYSICAL REVIEW B, 1997, 56 (19): : 12290 - 12295
[9] Tight-binding molecular dynamics study of C-60, C-116 and C-120
Cao, ZL
Yu, XP
Xiang, JB
Ding, PZ
Han, RS
[J]. MODERN PHYSICS LETTERS B, 1996, 10 (17): : 831 - 838
[10] MOLECULAR-DYNAMICS USING THE TIGHT-BINDING APPROXIMATION
LAASONEN, K
NIEMINEN, RM
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (06) : 1509 - 1520

← 1 2 3 4 5 →