Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar...Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar) and silicon(Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT's radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc.展开更多
基金supported by the Natural Science Foundation of Shandong Province(ZR2014EMQ006)the Postdoctoral Science Foundation of China(2014M551983)+2 种基金the Open Foundation of National Engineering Research Center of Electromagnetic Radiation Control Materials(ZYGX2014K003-1)the Postdoctoral Applied Research Foundation of Qingdao City,the Qingdao Science and Technology Program(14-2-4-27-jch)the Fundamental Research Funds for the Central Universities(14CX02019A)
文摘Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar) and silicon(Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT's radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc.
