شماره ركورد كنفرانس :
5328
عنوان مقاله :
Adsorption of CO molecules on the pure and Vn-doped BN nanotubes
پديدآورندگان :
Makiabadi Batoul bmakiabadi@yahoo.com Department of Chemical Engineering, Sirjan University of Technology, Sirjan, Iran , Zakarianezhad Mohammad Department of Chemistry, Payame Noor University, Tehran, Iran
كليدواژه :
Boron Nitride Nanotube , Electronic Properties , HOMO , LUMO Gap , V , doped Nanotube.
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. The complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. The influence of the diameter of the nanotube on the electronic properties of the complexes was investigated. The charge transfer in complexes was calculated with NBO analysis.
