C۷ Si۵ Ge۳ Nano cluster for vitamin C carrier and DFT study

Group-VA cluster such as B N nanomater ials are expected in extensive application due to the good stability at high temperatures with high electro nic insulation in air. Despite the carbon nanot ubes, BN nanotubes are constant band gap m aterials and thus prov ide an attr active opportunity for p ractical ap plications The wide range of their electronic properties from metallic to wide- gap semiconductors, de pending on their chemi cal composition, makes them suitable candidates for nanosize electronic devices. D ue to the similarity bet ween B-N and C-C units, a lot of effort has been devoted to BN fullerene-like materials in recent years, which have excellent properties suc h as heat resistance, i nsulation, and structural stability . Also extensive research has been focused on g roup-IVA e lemental cl usters Cn , S in, Gen , Sn n and Pbn in the past two decades fo r both fundamental and technologic al reasons while very limited experimental and theoretical investigati ons perform ed on bina ry AmBn or ternary Al BmCn clusters (A, B, C= C, Si, and Ge). results reported on GelSimCn ternary clusters to date. In this work, interaction between C۷ Si۵ Ge۳ clu ster and vitamin C has been studied by using DFT employing B۳LY P exchange correlation.

کلیدواژه ها:

C۷ Si۵Ge۳ ، vitam in C ، nuclear magnetic resonance ، natural bond orbital ، d ensity functional theory.