A Comparative study: Interaction of group IIA and Hydrogen in the cationic state inside B16N16 fullerene like structure

Interaction of three alkaline earth cations and proton inside of B16N16 nanofullerene like structure was investigated using density functional theory. interaction energies and band gaps of three members of group IIA and Hydrogen in the form of cationic within B16N16 i.e. Be2+@B16N16, Mg2+@B16N16, Ca2+@B16N16 and H+@B16N16 by DFT/ B3LYP/6-311G (D, P) with Gaussian 09 software in the Gaseous phase. Among the structures, the most and the least amount of Interaction energy are related to cationic Beryllium and Calcium that are located within B16N16 respectively. By placing three cationic alkali earths metal of the group IIA within the B16N16 structure, decreasing in the energy gap of them happens and this decreasing in the energy gap of them is not so impressive. But decreasing in the energy gap of H+@B16N16 is so impressive. The sensitivity according to percent i.e. SM n+ (%) for structures in via of kind atoms within B16N16 is: H+@B16N16 > Mg2+@B16N16 > Be2+@B16N16 > Ca2+@B16N16 or H+ > Mg2+ > Be2+ > Ca2+. So that, the cationic alkaline earth’s metal of the group IIA inside the B16N16 structure is likely placed in the category of insulators and H+@ B16N16 is likely a semiconductor.

Keywords:

B16N16 nanofullerene like , Density functional theory , interaction , group IIA cations , proton , band gap , semiconductor , insolate , sensitivity