DFT Study of Al۱۲N۱۲ Fullerene Like Nanocluster as Gas Sensor for Sulfur Dioxide and Carbon Disulfide

In this work, Density functional theory calculations were applied to demonstrated the adsorbent role of nanoclusters speciallyin the detection ofand toxic gases. The adsorption energy for local minima status of and before and after chemisorption onwere determined and density of states (DOS plots) were analyzed. Adsorption energy were in favor sulfur dioxide gas compared togas. It seems polarity and dipole moment variety can be a fundamental operative factor for adsorption energies, consequently,fullerene like nanocluster can be a promising work function-type sensor for polar gases. Also investigation ofcomplex proved thatcan be a good electronic andsensor. While the same procedure oncomplex confirm electronic sensing property offor gas.

Keywords:

Nanocluster , electronic sensor type sensor , DFT , chemisorption