Adsorption of Fe(CO)4 on the sidewall of boron nitride nanotubes:: A periodic DFT study

被引：0
作者：
Chen Yong [1 ]
Li Jun-Qian [1 ]
机构：
[1] Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2008年 / 27卷 / 08期
关键词：
Fe(CO)(4); boron nitride nanotubes; adsorption; DFT; electronic properties;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The adsorption of Fe(CO)(4) on various types of boron nitride nanotubes (BNNTs) are investigated by employing density functional theory. Our results indicate that Fe(CO)4 prefers to adsorb on the top of nitrogen atom via Fe atom, and the electronic property analysis indicates that the adsorption of Fe(CO)4 can reduce the band-gap of BNNTs.
引用
收藏
页码：1009 / 1012
页数：4
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