Density functional theory study of mixed transition-metal clusters Nb2Rh2

被引：0

作者：

Chen, J ^{[1
]}

Tan, K ^{[1
]}

Lin, MH ^{[1
]}

Zhang, QE ^{[1
]}

机构：

[1] Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

来源：

ACTA CHIMICA SINICA | 2005年 / 63卷 / 21期

关键词：

density functional theory; transition-metal cluster; metal bond;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mixed transition-metal clusters NbmRhn(m, n <= 2) have been calculated using density functional theory and the structures, stabilities and bond formation discussed. The results show that the bond Nb-Nb is stronger than that of Nb-Rh, and the weakest bond is Rh-Rh. The straight line and fold line structures of Nb2Rh2 have the weak-strong alternately bonds and all the structures are stable under low spin multiplicity.

引用

页码：1957 / 1961

页数：5

共 27 条

[1] Electronic and atomic structure, and magnetism of transition-metal clusters
Alonso, JA
[J]. CHEMICAL REVIEWS, 2000, 100 (02) : 637 - 677
[2] SPECTROSCOPIC PROPERTIES OF LOW-LYING ELECTRONIC STATES OF RH-2
BALASUBRAMANIAN, K
LIAO, DW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (10) : 3989 - 3992
[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[4] Magnetic and electronic properties of rhodium clusters
Chien, CH
Blaisten-Barojas, E
Pederson, MR
[J]. PHYSICAL REVIEW A, 1998, 58 (03): : 2196 - 2202
[5] Frisch M.J., 1998, GAUSSIAN 98
[6] THERMODYNAMIC CONFIRMATION FOR HIGH STABILITY OF GASEOUS TIRH AS PREDICTED BY BREWER-ENGEL METALLIC THEORY AND DISSOCIATION ENERGY OF DIATOMIC RHODIUM
GINGERIC, KA
COCKE, DL
[J]. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1972, (09) : 536 - +
[7] GOODWIN L, 1993, PHYS REV A, V47, P774
[8] NUMERICAL GRIDS FOR DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR-PROPERTIES
GOURSOT, A
PAPAI, I
DAUL, CA
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 52 (04) : 799 - 807
[9] Electronic structure of transition metal clusters from density functional theory .1. Transition metal dimers
Harada, M
Dexpert, H
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (02) : 565 - 572
[10] HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799

← 1 2 3 →