Molecular dynamics study of hypothetical silicon nanotubes using the Tersoff potential.
We have performed classical molecular dynamics simulations for hypothetical silicon nanotubes using the Tersoff potential. Our investigation presented a systematic study about the thermal behavior of hypothetical silicon nanotubes and showed the difficulty in producing silicon nanotubes or graphitelike sheets. However, since the elastic energy per atom to curve the sheet into cylinders for silicon atoms is as low as that for carbon atoms, if graphitelike sheets of silicon are formed, the extra cost to produce the tubes is of a similar order to that in carbon. Through the investigations on the structure and properties of a double-wall silicon nanotube, we concluded that quasi-one-dimensional structures consisting of silicon atoms become nanowires rather than nanotubes in order to minimize the number of sp2 bonds.
Kang
Jeong Won
JW
Semiconductor Process and Device Laboratory, Department of Electronic Engineering, Institute of Technology and Science, Chung-Ang University, DongJak-Ku, Seoul 156-756, Korea.
Seo
Jae Jeong
JJ
Hwang
Ho Jung
HJ
D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D004548:Elasticity; D004559:Electric Wiring; D004735:Energy Transfer; D046911:Macromolecular Substances; D008958:Models, Molecular; D008968:Molecular Conformation; D009038:Motion; D036103:Nanotechnology / Q000379:methods*; D012825:Silicon / Q000737:chemistry* / Q000302:isolation & purification; D013696:Temperature
D046911:Macromolecular Substances; D012825:Silicon