In this article, we have performed calculations for studying the stability of carbon group elements, such as Si and Ge, and also magnetic elements, like Fe and Co, via first principle investigations. We found that Si and ...

First-principles calculations were carried out to compare hydrogen absorption in pristine

metallic and semiconductor carbon nanotubes (CNTs) with the situation in their Ge- and

GeO2-doped counterparts. We ...

Hydrogen adsorption on a single Si and SiO2 molecule, doped within C(6,6) and C(10,0)carbon nanotubes (CNTs), is studied using first-principles calculations based on density functional theory. Two orientations of the H2 ...

در این مقاله، پایداری Si که عنصر هم گروه کربن می باشد در جداره داخلی نانولوله فلزی (6و6) توسط محاسبات تابعی چگالی و به کمک بسته محاسباتی Siesta مورد بررسی قرار گرفت. محاسبات نشان داد که اتم Si میل به واکنش پذیری نسبت به ...