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B12N12 Nano-cage as Potential Sensor for NO2 Detection
Javad Beheshtian,Mohammad Kamfiroozi,Zargham Bagheri,Ali Ahmadi Peyghan*
Author NameAffiliationE-mail
Javad Beheshtian Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran  
Mohammad Kamfiroozi Department of Chemistry, Islamic Azad University, Shiraz Branch, Shiraz, Iran  
Zargham Bagheri Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran  
Ali Ahmadi Peyghan* Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran ahmadi.iau@gmail.com 
Abstract:
The NO2 molecule adsorption on B12N12 nano-cage was investigated using density func-tional theory calculations in terms of adsorption energy, HOMO/LUMO energy gap (Eg) changes, charge transfer, structural deformation, etc. Furthermore, some aspects of stability and properties of B12N12 including calculation of binding electronic and Gibbs free energies, density of states, and molecular electrostatic potential surfaces are investigated. Three pos-sible configurations for NO2 adsorption on the B12N12 nano-cage are energetically found. Interestingly, the results reveals that the Eg of B12N12 cluster is very sensitive to the pres-ence of NO2 molecules as its value reduces from 6.84 eV in free cluster to 3.23 eV in the most stable configuration of NO2/cluster complex. This phenomenon dramatically increases the electrical conductivity of the cluster, suggesting that the B12N12 nano-cluster may be potential sensor for NO2 gaseous molecule detection.
Key words:  Nitrogen dioxide, Boron nitride nanocluster, Density functional theory, Ad-sorption, B12N12
FundProject:
B12N12纳米笼:潜在的二氧化氮检测传感器
Javad Beheshtian,Mohammad Kamfiroozi,Zargham Bagheri,Ali Ahmadi Peyghan*
摘要:
利用密度泛函理论通过计算吸附能量、HOMO/LUMO能隙变化、电荷转移、结构扭曲等研究二氧化氮分子在B12N12纳米笼的吸附.此外,通过计算B12N12的电子结合能、Gibbs自由能、态密度和分子表面的静电势研究其稳定性和其它特性.B12N12纳米笼吸附二氧化氮显示三种构型.B12N12团簇的HOMO/LUMO能隙变化对二氧化氮分子的存在非常敏感,从自由团簇的6.84 eV降为NO2/团簇稳定团簇的3.23 eV.团簇的导电性被极大地提高,表明B12N12纳米簇可能是潜在的二氧化氮气体分子检测传感器.
关键词:  二氧化氮,B12N12纳米笼,密度泛函理论,吸附
DOI:10.1088/1674-0068/25/01/60-64
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