Theoretical study of st ructural and electronic properties of single walled pure Silicon a nd Boron -Silicon n anotubes

Due to the unique physical pr operties (elasticity, stiff ness and deformation) a nd the appli cation in various materials (semico nducting, H۲, storage) and the probes of nano tubes, they have attracted considerable attention. In order to investigate the physical properties of single w alled nanot ubes, it see ms that theoretical analysis are necessary to d etermining the real natu re of single walled nan otubes and specify their properties [ ۱].The geometrical structure of single walled silicon and boron-silicon nanotub es is a rolling up ۲-D-s emigraphite sheet as a hollow cylindrical shape [۲]. According to the geome trical analysis, there exist armchair, zigzag and chiral tubul ar structures. Single walled nanotubes are ʌ-bonded aromatic molecular that can be either semi conducting or metallic depending upon the tu bular diameter and chirality.In thi s study the electronic and structural properties of single walled silico n nanotubes (n,۰)zigzag for ۷ n ۱۰ and (n,n) armchair fo r ۵ n ۸ and single walled boron-silicon nano tubes(n,۰) zigzag for ۴ n ۱۰ and (n,n) armchair for ۴ n ۸ with dan gling bonds that saturated by hydrogen atoms have been inv estigated us ing density functional theory.

کلیدواژه ها:

Density functional theory ، Siliconnanotube ، Boron-Silicon nanotube ، Band gap.