Ca掺杂的氧化铍纳米管吸附H2O和NH3的选择传感特

通过密度泛函计算， 借助NH₃和H₂O分子对未掺杂以及钙掺杂的BeO碳纳米管的结构和电传导性进行了研究. 结果发现，NH₃和H₂O分子可以吸附在纳米管侧壁的Be原子上，吸附能分别为约36.1和39.0 kcal/mol. 态密度分析显示BeO纳米管的电传导性在吸附后稍有变化. 对于NH₃和H₂O分子，纳米管表面的钙原子替换Be原子可使吸附能分别增加约7.4和14.7 kcal/mol. 与未掺杂纳米管不同的是，钙掺杂BeONT吸附NH₃和H₂O分子的电传导性更加敏感，且H₂O分子比NH₃分子更敏感.

Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3

By means of density functional calculations, the structural and electronic properties of chem-ical modification of pristine and Ca-doped BeO nanotubes were investigated with NH₃ and H₂O molecules. It was found that the NH₃ and H₂O molecules can be adsorbed on the Be atom of the tube sidewall with the adsorption energies of about 36.1 and 39.0 kcal/mol, respectively. Density of states analysis shows that the electronic properties of the BeONT are slightly changed after the adsorption processes. Substitution of a Be atom in the tube surface with a Ca atom increases the adsorption energies by about 7.4 and 14.7 kcal/mol for NH₃ and H₂O, respectively. Unlike the pristine tube, the electronic properties of Ca-doped BeONT are sensitive to NH₃ and H₂O molecules. Also, the Ca-doped tube is much more sensitive to H₂O molecule than NH₃ one.