Hwang, Gyeong S. and Shin, Chee Burm (2001) Dissociative Adsorption of H2 on the H/Si(100) Surface: The Effect of Intradimer pi-Bonding Disruption. Journal of the Electrochemical Society, 148 (12). G692-G694. ISSN 0013-4651. http://resolver.caltech.edu/CaltechAUTHORS:HWAjes01
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We have studied dissociative H2 adsorption on the H/Si(100) surface by means of pseudopotential density functional theory calculations. This work is directly motivated by the observations of Biederman et al. [Phys. Rev. Lett., 83, 1810 (1999)]: "H2 adsorption is significantly promoted in an interdimer configuration of two adjacent singly occupied dimers." We find that there is no adsorption barrier on the local site where two quasi-free dangling bonds are available; the adsorption energy is estimated to be 2.6 eV per H2 within the local density approximation. We present maximally localized Wannier functions that clearly illustrate the behavior of dangling orbitals upon the approach of H2. The results suggest that intradimer pi-bonding disruption is crucial for the significant promotion of H2 adsorption on Si(100).
|Additional Information:||©2001 The Electrochemical Society. Manuscript received January 17, 2001. Available electronically October 25, 2001. This work was carried out at the Max Planck Institute für Festkörperforschung in Germany, and was supported by The Electrochemical Society through the F. M. Becket Memorial award to G.S.H., who is very thankful to Professor M. Parrinello for his hospitality and general advice, J. Hutter for his help on the CPMD code, and P. Silvestrelli for his introduction to Wannier functions. Helpful discussions with S. Goedecker, M. Krack, and C. Mundy are also gratefully acknowledged. The authors assisted in meeting the publication costs of this article.|
|Subject Keywords:||silicon; hydrogen; elemental semiconductors; adsorption; dissociation; density functional theory; dangling bonds; Wannier functions; pseudopotential methods|
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|Deposited By:||Archive Administrator|
|Deposited On:||10 May 2006|
|Last Modified:||26 Dec 2012 08:52|
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