Geometric structure and electronic characteristics of NaBn (n=1-9) clusters

被引：3

作者：

Ruan Wen ^{[1
]}

Xie An-Dong ^{[1
]}

Yu Xiao-Guang ^{[1
]}

Wu Dong-Lan ^{[1
]}

机构：

[1] Jinggangshan Univ, Coll Math & Phys, Jian 343009, Jiangxi, Peoples R China

来源：

ACTA PHYSICA SINICA | 2012年 / 61卷 / 04期

基金：

中国国家自然科学基金;

关键词：

NaBn (n=1-9) clusters; DFT; geometric structure; electronic characteristics; LI; CS; RB;

D O I：

10.7498/aps.61.043102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The geometric configurations, electronic structures, vibrational frequencies, and average binding energies of NaBn(n = 1-9) clusters are studied using the B3LYP DFT method at 6-311+G(d) level. The stabilities of the ground states of NaBn(n = 1-9) clusters are analysized by means of energy gaps, and secondary energy differences between the ground state structures. And the polarizations are studied.

引用

页数：6

共 26 条

[1] All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
Alexandrova, Anastassia N.
Boldyrev, Alexander I.
Zhai, Hua-Jin
Wang, Lai-Sheng
[J]. COORDINATION CHEMISTRY REVIEWS, 2006, 250 (21-22) : 2811 - 2866
[2] [Anonymous], J AT MOL PHYS
[3] Structure and energetic of Bn (n=2-12) clusters:: Electronic structure calculations
Atis, Murat
Oezdogan, Cem
Guevenc, Ziya B.
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (03) : 729 - 744
[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07): : 5648 - 5652
[5] Fakiho lu E, 2004, INT J HYDROGEN ENERG, V29, P1371
[6] Frisch M., 2004, GAUSSIAN 03 REVISION, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014
[7] Huber KP, 1979, MOL SPECTRA MOL STRU, P64
[8] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY
LEE, CT
YANG, WT
PARR, RG
[J]. PHYSICAL REVIEW B, 1988, 37 (02): : 785 - 789
[9] Structures and magnetism of BnNi( n=6-12) clusters from density-functional theory
Lei Xue-Ling
Zhu Heng-Jiang
Ge Gui-Xian
Wang Xian-Ming
Luo You-Hua
[J]. ACTA PHYSICA SINICA, 2008, 57 (09) : 5491 - 5499
[10] Novel pyramidal MB7 (M = Li, Na, K, Rb, or Cs) species:: Structure and aromaticity
Li, QS
Gong, LF
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (19): : 4322 - 4325

← 1 2 3 →