Atomic and electronic properties of furan on the Si(0 0 1)-(2 × 2) surface |
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Authors: | . Kadero lu, B. Kutlu, B. Alkan,M. akmak |
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Affiliation: | aDepartment of Engineering Physics, Ankara University, Ankara, Turkey;bDepartment of Physics, Gazi University, 06500 Ankara, Turkey |
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Abstract: | The atomic and electronic properties of the adsorption of furan (C4H4O) molecule on the Si(1 0 0)-(2 × 2) surface have been studied using ab initio calculations based on pseudopotential and density functional theory. We have considered two possible chemisorption mechanisms: (i) [4 + 2] and (ii) [2 + 2] cycloaddition reactions. We have found that the [4 + 2] interaction mechanism was energetically more favorable than the [2 + 2] mechanism, by about 0.2 eV/molecule. The average angle between the CC double bond and Si(1 0 0) surface normal was found to be 22°, which is somewhat smaller than the experimental value of 28°, but somewhat bigger than other theoretical value of 19°. The electronic band structure, chemical bonds, and theoretical scanning tunneling microscopy images have also been calculated. We have determined a total of six surface states (one unoccupied and five occupied) in the fundamental band gap. Our results are seen to be in good agreement with the recent near edge X-ray absorption fine structure and high resolution photoemission spectroscopy data. |
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Keywords: | Ab initio quantum chemical methods and calculations Silicon Density functional theory Low index surface Molecules Adsorption Band structure |
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