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Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3
Maziar Noei*,Vali Zare-Shahabadi,Seyedeh Najmeh Razi
Author NameAffiliation
Maziar Noei* Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran 
Vali Zare-Shahabadi Young and Elite Reaserchers Club, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran 
Seyedeh Najmeh Razi Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran 
Abstract:
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.
Key words:  Doping, Density functional theory, Sensor, B3LYP
FundProject:
Ca掺杂的氧化铍纳米管吸附H2O和NH3的选择传感特
Maziar Noei*,Vali Zare-Shahabadi,Seyedeh Najmeh Razi
摘要:
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.
关键词:  掺杂,密度泛函,传感器,B3LYP
DOI:10.1063/1674-0068/26/05/612-616
分类号: