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Stability and Electronic Properties of Hydrogenated Zigzag Carbon Nanotube Focused on Stone-Wales Defect
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作者 潘立军 张洁 +1 位作者 陈卫光 唐亚楠 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第3期82-86,共5页
We present a first-principles study of the chemisorption of hydrogen on a Stone-Wales (SW) defective carbon nanotube (10,0). The investigated configurations include four configurations covering single defects and ... We present a first-principles study of the chemisorption of hydrogen on a Stone-Wales (SW) defective carbon nanotube (10,0). The investigated configurations include four configurations covering single defects and double defects. One hydrogen dimer adsorption is energetically favored on bonds shared by carbon heptagon-heptagon for configurations with the defect parallel to the tube axis compared with the carbon pentagon-hexagon sites for ones with a slanted defect. This different behavior is also demonstrated for hydrogen dimer chain adsorption, the favored site for the former ones is through the defect, which is the nearest neighbor site to defect for the latter ones. It is found that the energy band gaps of hydrogenated configurations may be enlarged or decreased by altering the adsorption site or defect position. The semiconductor-to-metal transition may occur for configurations with the defect or defects parallel to the tube axis due to low electronic localization. Our results highlight the interest of the interaction of multi-factor system by providing a detailed bond and position picture of a hydrogenated defective carbon nanotube (10,0). 展开更多
关键词 SW Stability and Electronic Properties of Hydrogenated Zigzag Carbon nanotube Focused on Stone-Wales Defect
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Influence of tension-twisting deformations and defects on optical and electrical properties of B,N doped carbon nanotube superlattices 被引量:1
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作者 刘贵立 姜艳 +2 位作者 宋媛媛 周爽 王天爽 《Journal of Semiconductors》 EI CAS CSCD 2016年第6期33-38,共6页
As the era of nanoelectronics is dawning,CNT(carbon nanotube),a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical prop... As the era of nanoelectronics is dawning,CNT(carbon nanotube),a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical properties,this paper has researched the influence of tension-twisting deformation,defects,and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method.Our findings show that if tension-twisting deformation is conducted,then the geometric structure,bond length,binding energy,band gap and optical properties of B,N doped carbon nanotube superlattices with defects and mixed type will be influenced.As the degree of exerted tension-twisting deformation increases,B,N doped carbon nanotube superlattices become less stable,and B,N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations.Proper tension-twisting deformation can adjust the energy gap of the system;defects can only reduce the energy gap,enhancing the system metallicity;while the mixed type of 5%tension,twisting angle of 15° and atomic defects will significantly increase the energy gap of the system.From the perspective of optical properties,doped carbon nanotubes may transform the system from metallicity into semi-conductivity. 展开更多
关键词 B and N doped carbon nanotubes defects tension-twisting deformation electronic structure optical properties
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A route to truly realize the chirality-specific growth of aligned carbon nanotubes
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作者 Fei Wei 《Science China Chemistry》 SCIE EI CAS CSCD 2017年第6期681-682,共2页
Single-walled carbon nanotubes(SWNTs)are regarded as one of the most promising candidates as building blocks in the next generation electronics.The most advanced opportunities demand the ability to form perfectly al... Single-walled carbon nanotubes(SWNTs)are regarded as one of the most promising candidates as building blocks in the next generation electronics.The most advanced opportunities demand the ability to form perfectly aligned,horizontal arrays of SWNTs with a uniform structure.However,synthesizing them by conventional chemical vapor deposition(CVD)methods would result in poorly-aligned nanotubes with a variety of chiral species, 展开更多
关键词 nanotubes aligned SWNTs truly walled synthesizing electronics blocks perfectly poorly
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