**************** The 7th., Lab Seminar ****************************

Date: Thu, October 22, 2009  PM 2:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Takayuki Sugiyama

Title: Theoretical study methsnethiol adsorbed on GaAs(100) surface

Abstract:
 The adsorption sites structure of methanethiol as radical on GaAs(100)
reconstructed surface was studied. The new parameterized PM6 semiemprical 
methodology was used. The radical molecule results in a stable on Top 
configuration, binding covalently to As atom on the GaAs surface. The 
S-As bond length optimized was 2.32Å. The bond order S-C tends to decrease 
when the molecule is adsorpted on the surface.

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