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Using density functional theory (DFT) we report results for the electronicstructure and vibrational dynamics of hydrogenated {\beta} reconstructedSilicon Carbide (001) (3x2) surfaces with various levels of hydrogenation.These results were obtained using density functional theory with a generalizedgradient exchange correlation function. The calculations reveal thatmetallization can be achieved via hydrogen atoms occupying the second siliconlayer. Further increases of hydrogen occupation on the second silicon layersites result in a loss of this metallization. For the former scenario, wheremetallization occurs, we found a new vibrational mode at 1870 cm-1, which isdistinct from the mode associated with hydrogen atoms on the first layer.Furthermore, we found the diffusion barrier for a hydrogen atom to move fromthe second to the third silicon layer to be 258 meV.

Metallization of the {\beta}-SiC(100) 3\times2 Surface: a DFT Investigation