Due to the potential applications in semiconductor industries, the surface chemical reactions particularly on semiconductor surface have gained enormous popularity and the interest is still growing.[1]With the help of traditional organic and organometallic chemistry, a wide variety of new chemically modified silicon surfaces can be synthesized to provide fine tailoring of surface characteristics for a broad range of applications. In addition, to gain the control needed to fabricate an organic function into existing semiconductor technologies and ultimately to make new molecule-scale devices, a detailed understanding of the adsorbate surface as well as interfacial chemical reactions and their products at the atomic/molecular level is critical. To accomplish this, theoretical investigations need to play a significant role in the advance of this field.This talk begins with the theoretical methodologies adapted for surface studies and then proceeds to a consideration of the unique features of clean silicon surfaces. Then, the main focus is directed to the characteristics of surface structures and reaction mechanisms that have been theoretically accumulated for the last several years. The key understandings of surface oxidation/etching, cyloadditions, nuleophilc additions, and surface thermal decompositions shall be discussed.[1] a) Choi, C. H.; Gordon, M. S. �The Chemistry of Organic Silicon Compounds', Vol. 3, Z. Rappoport and Y. Apeloig, Eds., John Wiley & Sons, , ch. 15, pp. 821-852, 2001. B) Choi, C. H.; Gordon, M. S. �Computational Materials Chemistry: Methods and Applications�, L.A. Curtiss and M.S. Gordon, Eds., Kluwer Academic Publishers, Ch. 4, pp. 125-190, 2004. �Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates�

Reaction mechanisms of some selected molecules on silicon surface

246th National Meeting (2013)

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