Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 45: Oxides and insulators: Adsorption II
O 45.6: Vortrag
Mittwoch, 16. März 2011, 12:30–12:45, WIL C307
A comparative study of small Si and Sn clusters On MgO Surface: An ab-initio approach — •Sudip Chakraborty1, Chiranjib Majumder2, and Subhash V Ghaisas1 — 1Department of Electronic Science,University of Pune,Pune-411007,India — 2Chemistry Division,Bhabha Atomic Research Center,Trombay-400085,Maharashtra
One of the essential aspects of the architecture of a surface-based electronic device is that the substrate should preferably be an insulator (wide band gap), which enables more than one electrical contact to the adsorbed species. In this respect, the MgO surface (001) could serve as an excellent model system for exploring nanoscale electronic architectures with its inert and catalytic nature.Here we report the atomic and electronic structures of Silicon and Tin clusters(number of atoms =1-6,9)on the Magnesium Oxide(MgO) surface using DFT calculation. The primary focus of this study is to understand the nature of interaction between Si/Sn and MgO substrate,which in turn will affect the geometries and electronic properties of Si/Sn clusters which are of technological relevance.The results reveal that for both the cases the single Si/Sn atom prefers to be adsorbed on the top of oxygen on the surface and hollow sites. The adsorption mechanism is completely driven by the adsorbed atom interaction with the MgO surface. The shapes of gas phase clusters get distorted on adsorption on the surface. We have also calculated the Projected Density of States(PDOS) from which we can get the hybridization as well as the charge transfer of the total system after adsorption of ad-atoms (Si/Sn).