Javad Beheshtian, Mohammad Kamfiroozi, Zargham Bagheri, Ali Ahmadi Peyghan. B12N12 Nano-cage as Potential Sensor for NO2 Detection[J]. Chinese Journal of Chemical Physics , 2012, 25(1): 60-64. doi: 10.1088/1674-0068/25/01/60-64
Citation: Javad Beheshtian, Mohammad Kamfiroozi, Zargham Bagheri, Ali Ahmadi Peyghan. B12N12 Nano-cage as Potential Sensor for NO2 Detection[J]. Chinese Journal of Chemical Physics , 2012, 25(1): 60-64. doi: 10.1088/1674-0068/25/01/60-64

B12N12 Nano-cage as Potential Sensor for NO2 Detection

doi: 10.1088/1674-0068/25/01/60-64
  • Received Date: 2011-08-29
  • 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.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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B12N12 Nano-cage as Potential Sensor for NO2 Detection

doi: 10.1088/1674-0068/25/01/60-64

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.

Javad Beheshtian, Mohammad Kamfiroozi, Zargham Bagheri, Ali Ahmadi Peyghan. B12N12 Nano-cage as Potential Sensor for NO2 Detection[J]. Chinese Journal of Chemical Physics , 2012, 25(1): 60-64. doi: 10.1088/1674-0068/25/01/60-64
Citation: Javad Beheshtian, Mohammad Kamfiroozi, Zargham Bagheri, Ali Ahmadi Peyghan. B12N12 Nano-cage as Potential Sensor for NO2 Detection[J]. Chinese Journal of Chemical Physics , 2012, 25(1): 60-64. doi: 10.1088/1674-0068/25/01/60-64

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