Adsorption of CO Molecules on Fulleren e: A Densi ty Functional Theory Study

Sensin g gas molecules is critical to environmental monitoring, control of chemical processes, space missions, and agricultu ral and medical applications [۱]. In the past few years, a new gener ation of gas sensors hav e been demonstrated using carbon n anotubes (CNTs) [۲]and se miconductor nanowires [۳]. It was reported that semicondu cting CNTs could be u sed to detect small conce ntration of NH۳, NO۲, and O۲ with high sensitiv ity by measuring changes of the CNTs conductance upon exposure to the gases at room temperatur e [۳]. Theoretical studies of gas molecular adsorption on th e graphene surface have been reported recently,۲۷,۲۸ which showed th at NO۲, H۲O , NH۳, CO, and NO m olecules are physically adsorbed o n the pristin e graphene.In this task, using density fun ctional theor y (DFT) ca lculations, w e study the adsorption of gas molecules on the different site s of fulleren e surface.

کلیدواژه ها:

CO ، F ullerene ، Adsorption ، Density Functional Theory