Structure and vibrations of BenOn (n=3-10) clusters

被引：7
|
作者：
Qu, Yuhui [1 ]
Zhang, Youzhong
机构：
[1] Shandong Inst Light Ind, Dept Chem, Shandong 250100, Jinan, Peoples R China
[2] Shandong Univ, Qilu Hosp, Shandong 250012, Jinan, Peoples R China
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2007年 / 67卷 / 02期
关键词：
density functional theory; vibrational spectra; BenOn (n=3-10) clusters;
D O I：
10.1016/j.saa.2006.07.024
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The structure and harmonic vibrations of BenOn (n=3-10) clusters have been investigated using density functional theory. All structures are found to be cumulenic D-nh rings (equal bonds, alternating angles), with one intense out of plane mode and three infrared-active degenerate modes, of which the highest one is extremely intense and asymptotically increases to 1597 cm(-1) for n= 10. Comparisons with C-2n clusters and BnNn clusters, the structure and bonding type for the BenOn clusters are consistent with those of the C-2n (n=3, 5, 7, . . .) clusters and the BnNn clusters. (C) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：350 / 354
页数：5
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