高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (S1): 366.

• Chemistry in Surface Science • 上一篇    下一篇

Unexpected Chemisorption State of CO2 on the Si(100)-2×1 Surface Predicted by Theory

LU Xin1,2, LIN Ming-Chang1, ZHANG Qian-Er2   

  1. 1. Cherry L. Emerson Center for Scientific Computation & Department of Chemistry, Emory University, Atlanta, GA 30322, USA;
    2. State Key Laboratory for Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen 361005, CHINA
  • 出版日期:2000-12-31 发布日期:2000-12-31

Unexpected Chemisorption State of CO2 on the Si(100)-2×1 Surface Predicted by Theory

LU Xin1,2, LIN Ming-Chang1, ZHANG Qian-Er2   

  1. 1. Cherry L. Emerson Center for Scientific Computation & Department of Chemistry, Emory University, Atlanta, GA 30322, USA;
    2. State Key Laboratory for Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen 361005, CHINA
  • Online:2000-12-31 Published:2000-12-31

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摘要：

Li the past decade, the reactivity of carbon containing confounds with single crystal silicon surfaces has received extensive attention from both experimental and theoretical sides owing to its compact relevance to the growth of silicon carbide and diamond films. While considerable interest has been focused on the adsorptions of alkenes, alkanes and some other small organic molecules[1], very few experiments[2,3] can be found in the literature regarding the adsorption of CO2,a greenhouse gas, on Si surfaces. We report herein the results of our recent theoretical study concerning CO2 adsorption on the reconstructed Si(100)-2×l surface. The methods employed in our calculations are the hybrid density functional B3LYP method and a two-layer ONIOM (CCSD(T):B3LYP) approach[4].

Abstract:

Li the past decade, the reactivity of carbon containing confounds with single crystal silicon surfaces has received extensive attention from both experimental and theoretical sides owing to its compact relevance to the growth of silicon carbide and diamond films. While considerable interest has been focused on the adsorptions of alkenes, alkanes and some other small organic molecules[1], very few experiments[2,3] can be found in the literature regarding the adsorption of CO2,a greenhouse gas, on Si surfaces. We report herein the results of our recent theoretical study concerning CO2 adsorption on the reconstructed Si(100)-2×l surface. The methods employed in our calculations are the hybrid density functional B3LYP method and a two-layer ONIOM (CCSD(T):B3LYP) approach[4].

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