# Density functional theory study of the organic functionalization of hydrogenated silicene

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Density functional theory- (DFT-) based ab initio calculations were used to investigate the surface-to-surface interaction and frictional behavior of two hydrogenated C(100) dimer surfaces. A monolayer of hydrogen atoms was applied to the fully relaxed C(100)2x1 surface having rows of C=C dimers...

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Geometric structures of Fe6-xSix(x=1-5) clusters have been systematically studied at the BPW91 level by density-functional theory(DFT). Calculated results show that the Fe atoms of the lowest-energy structures of Fe6-xSix clusters tend to go together, and Si atoms tend to occupy surface site...

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The influence of graphene lattice defects on the adsorption properties of graphene has been considered. The adsorption properties have been investigated in the framework of the Anderson model. The disorder of the graphene crystal lattice has been analyzed using the T-matrix approximation. It has...