Silikon nanotüplerin moleküler dinamik simulasyon çalışması

Since carbon and silicon lie in the same group of elements in the periodic table and have similar electronic configurations, the possibility of having silicon nanotubes similar to the conventional carbon nanotubes have attracted much recent attention. Single walled silicon hexagonal nanotubes (hNTs) should be formed by rolling-up graphene-like silicon sheets. In recent literature, many correlative theoretical predictions have been performed on such silicon nanotubes.In this thesis work, a semi-empirical tight-binding molecular dynamics (TBMD) technique is employed in the simulation studies of single walled silicon hNTs. Appropriate tight-binding pair potential parameters are obtained by fitting the results of ab initio calculations. We optimized the silicon hNTs having the same predicted total energy values reported in the literature. The effects of chirality and diameter on the energetics, strain energies, and electronic density of states of single walled silicon hNTs have been studied on several types of armchair and zigzag nanotubes. We present the results of our TBMD simulations and discuss about the possible stability of silicon hNTs.