| Adsorption of Fe（CO）4 on the Sidewall of Boron Nitride Nanotubes： A Periodic DFT Study |
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| 作者姓名： | CHEN Yong Li Jun-Qian |
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| 作者单位： | Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China，Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China |
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| 摘 要： | The adsorption of Fe（CO）4 on various types of boron nitride nanotubes （BNNTs） areinvestigated 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.
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| 关 键 词： | Fe(CO)4 氮化硼 纳米棒 吸附 DFT 电化学性质 |
Adsorption of Fe(CO)4 on the Sidewall of Boron Nitride Nanotubes: A Periodic DFT Study |
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| CHEN Yong Li Jun-Qian.Adsorption of Fe(CO)4 on the Sidewall of Boron Nitride Nanotubes: A Periodic DFT Study[J].Chinese Journal of Structural Chemistry,2008,27(8):1009-1012. |
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| Authors: | CHEN Yong Li Jun-Qian |
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| Institution: | Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China |
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| Abstract: | 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. |
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| Keywords: | Fe(CO)4 boron nitride nanotubes adsorption DFT electronic properties |
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