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Electronic transfer contribution in adsorption of silicon at SiC(0001) surface – density functional theory (DFT) study
(preprint, 2015)
Physical properties of SiC(0001) surface under various coverage by Si adatoms was studied using density functional theory (DFT) calculations. The clean SiC(0001) surface has the Fermi level pinned by Si broken bond state ...
Adsorption of Hydrogen at the GaN(000-1) Surface: An Ab Initio Study
(American Chemical Society, 2015)
ABSTRACT: Ab initio calculations are used to determine the basic
physical properties of hydrogen adsorption at the N-terminated
GaN(0001̅) surface. It was shown that the Fermi level is pinned at the
valence band maximum ...
Compressed arsenolite As4O6 and its helium clathrate As4O6·2He
(American Chemical Society, 2015)
Crystal structure of arsenolite, the cubic polymorph of arsenic(III) oxide, has been determined by single crystal X-ray diffraction up to 30 GPa. The bulk of the crystal is monotonically compressed with no detectable ...