| Adsorption of CO molecules on the pure and Vn-doped BN nanotubes |
| کد مقاله : 1108-PHYCHEM23 (R1) |
| نویسندگان |
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بتول مکی ابادی *1، محمد زکریانژاد2 1هیئت علمی دانشگاه صنعتی سرجان 2هیئت علمی دانشگاه پیام نور |
| چکیده مقاله |
| 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. |
| کلیدواژه ها |
| Boron Nitride Nanotube; Electronic Properties; HOMO-LUMO Gap; V-doped Nanotube |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |