采用 DFT 研究 BC2N 纳米管对甲醛的传感行为。
A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde.
机构信息
Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran.
出版信息
J Mol Model. 2013 Sep;19(9):3843-50. doi: 10.1007/s00894-013-1922-9. Epub 2013 Jun 26.
We investigated the viability of using a BC2N nanotube to detect formaldehyde (H2CO) molecule by means of B3LYP and M06 density functionals. The results indicate that the molecule is weakly adsorbed on the intrinsic BC2N nanotube releasing energy of 0.8 kcal mol(-1) (at B3LYP/6-31G(d)) without significant effect on the HOMO-LUMO energy gap and electrical conductivity of the tube. Thus, H2CO cannot be detected using this intrinsic nanotube. To overcome this problem, a carbon atom of the tube wall was substituted by a Si atom. It was demonstrated that the Si-doped tube cannot only strongly adsorb the H2CO molecule, but also may effectively detect its presence because of the increase in the electric conductivity of the tube.
我们研究了使用 BC2N 纳米管通过 B3LYP 和 M06 密度泛函来检测甲醛（H2CO）分子的可行性。结果表明，该分子在内在的 BC2N 纳米管上的吸附较弱，释放能量为 0.8 kcal mol(-1)（在 B3LYP/6-31G(d) 下），对管的 HOMO-LUMO 能隙和电导率没有显著影响。因此，不能使用这种内在的纳米管来检测 H2CO。为了克服这个问题，我们用一个硅原子取代了管壁上的一个碳原子。结果表明，掺杂硅的纳米管不仅可以强烈吸附 H2CO 分子，而且由于管的电导率增加，还可以有效地检测其存在。
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