Abstract
We have reported a first-principle investigation of the structural properties of monomer and dimer for group IV elements (C, Si, Ge, and Sn) adsorbed on the Au(111) and Ag(111) surfaces. The calculations were performed by means of a plane wave based pseudopotential method under the framework of density functional theory. The results reveal the preference of adatom to be adsorbed on the hexagonal closed packed site of the metal (111) surfaces with strong binding energy. The structures introduce interlayer forces in the adsorbate. The strong bonding with the surface atoms is a result of p–d hybridization. The adsorption energy follows a sequence as one goes down in the group IV elements which imply that the interaction of the group IV elements with Au/Ag is decreasing as the atomic number increases.
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Acknowledgments
The author S.C. would like to thank DAE for financial support. Also, Max Planck Institute, Düsseldorf is kindly acknowledged. The authors gratefully acknowledge the computational facility made available by C-DAC, Pune. Thanks to Prof. S.V. Ghaisas, Prof. Shailaja Mahamuni, Dr. Chiranjib Majumder, and Dr. V. Sundararajan of C-DAC, Pune, India. The author CR would like to acknowledge the Principal, Commandant, and Deputy Commandant of National Defence Academy, Pune, for their encouragement and support.
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Chakraborty, S., Rajesh, C. First principles-based adsorption comparison of group IV elements (C, Si, Ge, and Sn) on Au(111)/Ag(111) surface. J Nanopart Res 14, 1187 (2012). https://doi.org/10.1007/s11051-012-1187-8
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DOI: https://doi.org/10.1007/s11051-012-1187-8