Si ma Mehdi Shishvan - Department of C hemistry, Shah idRajaee Teacher Training U niversity, P.O . Box ۱۶۸۷۵-۱ ۶۳, Tehran, Iran
Jav ad Beheshtian - Department of C hemistry, Shah idRajaee Teacher Training U niversity, P.O . Box ۱۶۸۷۵-۱ ۶۳, Tehran, Iran

Boron nitride (BN ) nanomaterials are ex pected to have vast variety applications as electronic device s, high heat- resistance semiconductors, and i nsulator lub ricants because of prov iding convenient stability at high temperature s with hi gh electronic insulation in air and also hydrogen storage materials [ ۱]. Borone Nitride (BN ) is a com pound of Bo rone and Nitride with a chemical f rmula BN. As a toxic gas, carbonm onoxide still remains as one of the major gaseo us pollutant s, When the concentration of CO increases, it is dangerous for human body. Sever al theoretic al researc hes for CO adsorption on various surfa ces have been reported[۲].We pe rformed DF T calculatio ns to study the adsorption of CO on the B۱۶N۱۶ and B۲۴N۲۴ fullerene-like nanocluster

Boron e Nitride na nocluster, D ensity functional theor y, Adsorption, CO