Arezou Abdolmanafi

[ 1 ] - Study of B12N12 and AlB11N12 fullerene as H2S absorbent and sensor by computational method

The absorption of the H2S on the small boron nitride fullerene (B12N12) and its Al-inserted analog was theoretically analyzed by density functional theory. The structural stability was based on the minimum energy and non-complex vibrational frequencies. Different sites and orientations of H2S, using the monomer unit, were considered. Compared with the...