引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1161次   下载 839 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide
Ali Ahmadi Peyghan*,Maziar Noei
Author NameAffiliationE-mail
Ali Ahmadi Peyghan* Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran ahmadi.iau@gmail.com 
Maziar Noei Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran  
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.
Key words:  Sensor, Electronic property, Density functional theory, Fullerene-like cluster, Nitrogen monoxide
FundProject:
ZnO和MgO的纳米笼子对NO的电子响应
Ali Ahmadi Peyghan*,Maziar Noei
摘要:
从能量、几何构型与电子性能的角度研究比较了Zn12O12和Mg12O12纳米笼对NO的吸附. 从能量角度考虑,MgO纳米笼对NO吸附比ZnO更有利. MgO的HOMO-LUMO能隙(Eg)在NO分子的存在下, 显著地降低, 它从一个本征半导体(Eg≈5.00 eV)转化为p型半导体(Eg≈1.93 eV). 可以预测,Mg12O12纳米笼的电子和电导性能对于NO分子很敏感,它有可能成为检测NO分子的一种工具.
关键词:  传感器,电子性质,密度泛函理论,类富勒烯团簇,NO
DOI:10.1063/1674-0068/26/02/231-236
分类号: