关键词: 分子动力学模拟/
单壁碳纳米管/
硅纳米线/
热稳定性
English Abstract
Thermal stability of compound stucture of silicon nanowire encapsulated in carbon nanotubes
Lu Shun-Shun,Zhang Jin-Min,
Guo Xiao-Tian,
Gao Ting-Hong,
Tian Ze-An,
He Fan,
He Xiao-Jin,
Wu Hong-Xian,
Xie Quan
1.Institute of New Optoelectronic Materials and Technology, College of Electronic Information, Guizhou University, Guiyang 550025, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant No. 61264004), International Science and Technology Cooperation Project of Guizhou Province, China (Grant No. [2012]7004), High Level Creative Talents Training Project of Guizhou Province, China (Grant No. [2015]4015), the Natural Science Foundation of Guizhou Province, China (Grant No. [2013]2119).Received Date:06 January 2016
Accepted Date:10 March 2016
Published Online:05 June 2016
Abstract:To guide the experiment research, the thermal stability of composite silicon nanowire encapsulated in carbon nanotubes is investigated by computer simulation. The cubic-diamond-structured silicon nanowires with the same diameter and [111] orientationt are filled in some armchaired single-walled carbon nanotubes. The heat process of compound structure of silicon nanowire encapsulated in carbon nanotubes is simulated by classical molecular dynamic method. Through the visualization and energy analysis method, the thermal stability of composite structure is studied. The changes in the thermal stability of silicon nanowires and carbon nanotubes are explained by the relationship between carbon nanotube space constraint and van der Waals force. It is found that the diameter of the carbon nanotubes is closely related to the thermal stability of silicon nanowires inside. When the nanotube diameter is small, thermal stability of silicon nanowires increases; when the nanotube diameter increases up to a certain size, the thermal stability of silicon nanowires will suddenly drop significantly: until the distance between silicon nanowires and the wall of carbon nanotube is greater than 1 nm, the thermal stability of silicon nanowires will be restored. On the other hand, silicon nanowires filled into the carbon nanotubes have an effect of reducing the thermal stability of carbon nanotubes.
Keywords: molecular dynamics simulation/
single-wall carbon nanotube/
silicon nanowire/
thermal stability
