Ali Ahmadi Peyghan, Maziar Noei. Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 231-236. doi: 10.1063/1674-0068/26/02/231-236
Citation: Ali Ahmadi Peyghan, Maziar Noei. Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 231-236. doi: 10.1063/1674-0068/26/02/231-236

Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide

doi: 10.1063/1674-0068/26/02/231-236
  • Received Date: 2012-12-19
  • We have performed a comparative theoretical study on the adsorption of nitric oxide (NO) on Zn12O12 and Mg12O12 nanocages in terms of their energetic, geometric, and electronic properties. It has been found that NO adsorption on the MgO nanocage is energetically more favorable than that on the ZnO one. In contrast to the ZnO nanocage, HOMO-LUMO energy gap (Eg) of MgO one is dramatically decreased in the presence of NO molecule so that it is transformed from an intrinsic semiconductor (Eg≈5.00 eV) to a p-type one (Eg≈1.93 eV). We have predicted that electronic and conductance properties of the Mg12O12 nanocage are sensitive toward NO molecule, thus it may be potential candidate in detection of NO molecules.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1861) PDF downloads(1355) Cited by()

Proportional views
Related

Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide

doi: 10.1063/1674-0068/26/02/231-236

Abstract: We have performed a comparative theoretical study on the adsorption of nitric oxide (NO) on Zn12O12 and Mg12O12 nanocages in terms of their energetic, geometric, and electronic properties. It has been found that NO adsorption on the MgO nanocage is energetically more favorable than that on the ZnO one. In contrast to the ZnO nanocage, HOMO-LUMO energy gap (Eg) of MgO one is dramatically decreased in the presence of NO molecule so that it is transformed from an intrinsic semiconductor (Eg≈5.00 eV) to a p-type one (Eg≈1.93 eV). We have predicted that electronic and conductance properties of the Mg12O12 nanocage are sensitive toward NO molecule, thus it may be potential candidate in detection of NO molecules.

Ali Ahmadi Peyghan, Maziar Noei. Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 231-236. doi: 10.1063/1674-0068/26/02/231-236
Citation: Ali Ahmadi Peyghan, Maziar Noei. Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 231-236. doi: 10.1063/1674-0068/26/02/231-236

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return