当前位置：
X-MOL 学术
›
ChemistrySelect
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Structure and Electronic Properties of the Double‐Wall Nanotubes Constructed from SiO2 Nanotubes Encapsulatedinside Armchair Carbon Nanotubes
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-01-16 , DOI: 10.1002/slct.201702298 Weiye Qiao 1 , Hongcun Bai 2 , Min Li 1 , Liqin Yang 1 , Caijun Wang 1
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-01-16 , DOI: 10.1002/slct.201702298 Weiye Qiao 1 , Hongcun Bai 2 , Min Li 1 , Liqin Yang 1 , Caijun Wang 1
Affiliation
|
In this paper, structures, stabilities, elastic and electronic properties of the double‐wall nanotubes made of SiO2 nanotube filled inside armchair carbon nanotube are studied theoretically using self‐consistent field crystal orbital method based on density functional theory. It is found that the composite systems are thermodynamically stable when inter‐wall distance falls within the area of the van der Waals effect at least in some directions. All of the double‐wall nanotubes have the same conductive property as the pristine single‐walled carbon nanotubes, as can be seen from graphs of band energy and density of states. Using the deformation potential theory and effective mass approximation, the mobilities of charge carriers of these combined systems are calculated to be in the range of 7.370×102−2.453×103 cm2 V−1 s−1, larger than those of the corresponding armchair carbon nanotubes. Also Young's moduli for the combined systems are calculated.
中文翻译：
SiO2纳米管包裹在扶手椅碳纳米管中构造的双壁纳米管的结构和电子性能
本文利用基于密度泛函理论的自洽场晶体轨道方法，对填充于扶手椅碳纳米管中的SiO 2纳米管填充的双壁纳米管的结构，稳定性，弹性和电子性能进行了理论研究。发现当壁间距离至少在某些方向上落在范德华效应区域内时，复合系统是热力学稳定的。从带能和态密度图可以看出，所有双壁纳米管都具有与原始单壁碳纳米管相同的导电性能。利用形变势理论和有效质量近似，计算出这些组合系统的载流子迁移率在7.370×10 2范围内。-2.453×10 3 cm 2 V -1 s -1，大于相应的扶手椅碳纳米管的-2.43×10 3 cm 2 V -1 s -1。还计算了组合系统的杨氏模量。
更新日期：2018-01-16
中文翻译：
SiO2纳米管包裹在扶手椅碳纳米管中构造的双壁纳米管的结构和电子性能
本文利用基于密度泛函理论的自洽场晶体轨道方法，对填充于扶手椅碳纳米管中的SiO 2纳米管填充的双壁纳米管的结构，稳定性，弹性和电子性能进行了理论研究。发现当壁间距离至少在某些方向上落在范德华效应区域内时，复合系统是热力学稳定的。从带能和态密度图可以看出，所有双壁纳米管都具有与原始单壁碳纳米管相同的导电性能。利用形变势理论和有效质量近似，计算出这些组合系统的载流子迁移率在7.370×10 2范围内。-2.453×10 3 cm 2 V -1 s -1，大于相应的扶手椅碳纳米管的-2.43×10 3 cm 2 V -1 s -1。还计算了组合系统的杨氏模量。
京公网安备 11010802027423号