The Alkali Earth Metal (group IIA) and Hydrogen atom Interactions with B16N16 fullerene like structures: A DFT study

The purpose of the present work is to investigate interaction energies and band gaps of three members of group IIA and Hydrogen in the form of atomic within B16N16 i.e. Be@B16N16, Mg@B16N16, Ca@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 Magnesium and Hydrogen that are located within B16N16 respectively. By placing three alkali earth metal atoms of the group IIA within the B16N16 structure, decreasing in the energy gap of them happens significantly but this decreasing in the energy gap of H@B16N16 is not impressive. The sensitivity according to percent i.e. SM (%) for structures in via of kind atoms within B16N16 is: Ca@ B16N16 > Mg@ B16N16> Be@B16N16> H@B16N16 or Ca > Mg > Be > H. So that, the alkali earth metal atoms of the group IIA within the B16N16 structure is likely placed in the category of semiconductors and H@B16N16 likely is an insulator.

کلیدواژه ها:

B16N16 nanofullerene like ، Density functional theory ، interaction ، group IIA ، Hydrogen atom ، band gap ، semiconductor ، insolate ، sensitivity