Geometry, chemical bonding, and electronic spectra of Si(n) and Si(n)-glycine (n = 3-5) complexes.
Structures and spectra are calculated for Si(n) and Si(n)-Gly (n = 3-5) complexes. Relative stability differences of Gly conformers are magnified by interactions with the Si(n) cluster, so that one conformer of Si(n)-Gly is stabilized. Significant charge transfer occurs from the amino group in Gly to a Si atom in the cluster. Interactions with Gly are predicted to shift the excitation energies of Si(n) significantly to the blue to 2.1-2.7 eV, although they are still lower than in a Si cluster passivated by hydrogen.
Park
Sungwoo
S
College of Environmental Science and Applied Chemistry (BK21), Kyunghee University, Kyungki-do, Korea.
Lee
Sungyul
S
Neuhauser
Daniel
D
D004583:Electrons; D005998:Glycine / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D017646:Organosilicon Compounds / Q000737:chemistry*
D017646:Organosilicon Compounds; D005998:Glycine