Xiao-yan Deng, Chun Yang, Ming-xiu Zhou, Wei-fei Yu, Jin-shan Li. DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H[J]. Chinese Journal of Chemical Physics , 2006, 19(6): 485-487. doi: 10.1360/cjcp2006.19(6).485.3
Citation: Xiao-yan Deng, Chun Yang, Ming-xiu Zhou, Wei-fei Yu, Jin-shan Li. DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H[J]. Chinese Journal of Chemical Physics , 2006, 19(6): 485-487. doi: 10.1360/cjcp2006.19(6).485.3

DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H

doi: 10.1360/cjcp2006.19(6).485.3
Funds:  supported by the Application and Basic Research of Sichuan Province (02GY0292006), theKey Foundation of Sichuan Province Education Bureau(2002N086) and the National Basic Research Programof China ("973 Program", No.51310Z03).
  • Received Date: 2005-12-09
  • A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2*2*1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.
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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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DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H

doi: 10.1360/cjcp2006.19(6).485.3
Funds:  supported by the Application and Basic Research of Sichuan Province (02GY0292006), theKey Foundation of Sichuan Province Education Bureau(2002N086) and the National Basic Research Programof China ("973 Program", No.51310Z03).

Abstract: A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2*2*1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.

Xiao-yan Deng, Chun Yang, Ming-xiu Zhou, Wei-fei Yu, Jin-shan Li. DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H[J]. Chinese Journal of Chemical Physics , 2006, 19(6): 485-487. doi: 10.1360/cjcp2006.19(6).485.3
Citation: Xiao-yan Deng, Chun Yang, Ming-xiu Zhou, Wei-fei Yu, Jin-shan Li. DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H[J]. Chinese Journal of Chemical Physics , 2006, 19(6): 485-487. doi: 10.1360/cjcp2006.19(6).485.3

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