Adsorption of SO2 molecule on doped (8, 0) boron nitride nanotube: A first-principles study
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- 作者：Zun-Yi Denga ; Jian-Min Zhanga ; jmzhang@snnu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Ke-Wei Xub
- 关键词：SO2 ; Boron nitride nanotube ; Adsorption ; Gas sensor ; First-principles
- 刊名：Physica E: Low-dimensional Systems and Nanostructures
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：76
- 期：Complete
- 页码：47-51
- 全文大小：1219 K
文摘
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Stable adsorption site for SO2-X-BNNT (X=Al, Ca, Co, Cu, Ge, Ni or Si) is studied.
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The formation energies, magnetic moments, and charge transfers are discussed.
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Si is more appropriate dopant for the detection of SO2 molecule.