Ab initio electronic and structural properties of clean and hydrogen saturated beta-SiC(100)(3x2) surfaces

摘要

This paper deals with ab initio calculations relating to the atomic and electronic structure of the beta-SiC(100)(3 x 2)-H surface. The results lead to the interpretation that electronic states associated with H atoms are responsible for a metallic behaviour, when saturation in the H deposition on the clean beta-SiC(100)(3 x 2) is effected, a feature observed experimentally by Derycke et al. Although confirming the experimentally observed electronic behaviour, the present results differ as regards the H atom positions. Atomic structural properties were calculated and compared with previous ones available in the literature.