In order to investigate the relation between the diamond (100) surface structures and their nonlinear susceptibility of second harmonic generation (SHG), we optimized the surface geometries and calculated their electronic structures by using a semiempirical method of quantum chemistry with cluster models. The optimized geometries agreed well with experimental results. The diamond (100)-(1 × 1)-2H surface showed the minimum value of the surface SHG among the optimized geometries of the diamond surface. Decrease of the chemisorbed hydrogen on the surface resulted in increase of the surface SHG. The existence of surface dimers can enhance the surface SHG.
|ジャーナル||Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers|
|出版物ステータス||Published - 2000 12 1|
ASJC Scopus subject areas
- Physics and Astronomy(all)