Ab initio investigation of icosahedral Si-60

被引：23

作者：

Crespo, R ^{[1
]}

Piqueras, MC ^{[1
]}

Tomas, F ^{[1
]}

机构：

[1] UNIV VALENCIA,DEPT QUIM FIS,E-46100 BURJASSOT,SPAIN

来源：

SYNTHETIC METALS | 1996年 / 77卷 / 1-3期

关键词：

fullerene; silicon clusters; theoretical study;

D O I：

10.1016/0379-6779(96)80047-6

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an ab initio all electron theoretical investigation of the geometrical and electronic structures of icosahedral Si-60, using STO-3G, STO-3G*, 3-21G and 6-31G basis sets. The effect of the addition of polarization functions and the increase of the size of the basis set, in both geometrical and electronic structures, is analysed in detail. Results are compared to other levels of theory.

引用

页码：13 / 15

页数：3

共 22 条

[1] CHEMICAL-REACTIVITY AND COVALENT-METALLIC BONDING OF SIN + (N= 11-25) CLUSTERS
CHELIKOWSKY, JR
PHILLIPS, JC
[J]. PHYSICAL REVIEW LETTERS, 1989, 63 (15) : 1653 - 1656
[2] FT-ICR PROBES OF SILICON CLUSTER CHEMISTRY - THE SPECIAL BEHAVIOR OF SI-39+
ELKIND, JL
ALFORD, JM
WEISS, FD
LAAKSONEN, RT
SMALLEY, RE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (04) : 2397 - 2399
[3] Frisch MJ, 1992, GAUSSIAN 92
[4] NEAR-THRESHOLD PHOTOIONIZATION OF SILICON CLUSTERS IN THE 248-146 NM REGION - IONIZATION-POTENTIALS FOR SI(N)
FUKE, K
TSUKAMOTO, K
MISAIZU, F
SANEKATA, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (10) : 7807 - 7812
[5] THE EQUILIBRIUM GEOMETRY OF C60 AS PREDICTED BY 2ND-ORDER (MP2) PERTURBATION-THEORY
HASER, M
ALMLOF, J
SCUSERIA, GE
[J]. CHEMICAL PHYSICS LETTERS, 1991, 181 (06) : 497 - 500
[6] GLOBE-TROTTING HYDROGENS ON THE SURFACE OF THE FULLERENE COMPOUND C60H6(N(CH2CH2)2O)6
HIRSCH, A
LI, QY
WUDL, F
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1991, 30 (10): : 1309 - 1310
[7] INTERACTION OF SILICON CLUSTER IONS WITH AMMONIA - ANNEALING, EQUILIBRIA, HIGH-TEMPERATURE KINETICS, AND SATURATION STUDIES
JARROLD, MF
IJIRI, Y
RAY, U
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (05) : 3607 - 3618
[8] DISSOCIATION OF LARGE SILICON CLUSTERS - THE APPROACH TO BULK BEHAVIOR
JARROLD, MF
HONEA, EC
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (23) : 9181 - 9185
[9] JELSKI DA, 1990, J CLUST SCI, V1, P143
[10] RELAXATION OF ICOSAHEDRAL-CAGE SILICON CLUSTERS VIA TIGHT-BINDING MOLECULAR-DYNAMICS
KHAN, FS
BROUGHTON, JQ
[J]. PHYSICAL REVIEW B, 1991, 43 (14): : 11754 - 11761

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