Si(100): When glycine attacks

PHYS 579

Jonathan M. Mullin, jonathan@si.fi.ameslab.gov1, Dorit Shemesh2, R. Benny Gerber, benny@fh.huji.ac.il3, and M. S. Gordon, mark@si.fi.ameslab.gov1. (1) Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA 50011, (2) Department of Physical Chemistry, Hebrew University of Jerusalem, Jerusalem, 91904, Israel, (3) Department of Chemistry, University of California, Irvine, Irvine, CA 92697
Chemisorption of glycine on a Si(100)-(2x1) reconstructed surface is studied as a process to determine if activation of the amine and carboxyl groups could lead to peptide bond formation. Natural orbital occupation numbers show that Si(100) reconstructed surfaces display diradical character, so a multi reference method is needed. A multi-configuration self consistent field (MCSCF) calculation with a 6-31G(d) basis set and effective core potentials was used to optimize geometries. Vibrational frequencies have been determined using vibrational SCF methods to account for anharmonicity.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006