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A first-principles study on the behavior of HCl inside SWCNT
Liang, Ting1; Li, Wei-Xue2; Zhang, Hong1; H. Zhang
关键词Carbon Nanotube Band Structure Hcl Dft
刊名JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2009-07-15
DOI10.1016/j.theochem.2009.03.007
905期:1-3页:44-47
收录类别SCI
文章类型Article
部门归属5
项目归属507
产权排名(2;2)
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]WALLED CARBON NANOTUBES
英文摘要The electronic and band structure for (14, 0) single wall carbon nanotube (SWCNT) with the HCl molecule and H-2 molecule inside are investigated by using a first-principles method with the pseudopotential density functional theory (DFT). The calculated density of states and band structures can elucidate the differences for the behavior of HCl and H-2 inside SWCNT. The HCl molecule has a binding energy about -0.24 eV when it is put inside a (14, 0) SWCNT. Compared to HCl molecule, H-2 did not induce any obvious change in the band structure and electronic property. A direct band gap 0.71 eV is obtained with HCl molecule inside (14, 0) CNT, which is larger than the value for pure CNT and with H-2 molecule inside (14, 0) SWCNT. (c) 2009 Elsevier B.V. All rights reserved.
语种英语
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WOS记录号WOS:000267109600007
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102877
专题中国科学院大连化学物理研究所
通讯作者H. Zhang
作者单位1.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
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GB/T 7714
Liang, Ting,Li, Wei-Xue,Zhang, Hong,et al. A first-principles study on the behavior of HCl inside SWCNT[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,905(1-3):44-47.
APA Liang, Ting,Li, Wei-Xue,Zhang, Hong,&H. Zhang.(2009).A first-principles study on the behavior of HCl inside SWCNT.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,905(1-3),44-47.
MLA Liang, Ting,et al."A first-principles study on the behavior of HCl inside SWCNT".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 905.1-3(2009):44-47.
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