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In order to explore an efficient way of modifying graphene to improve the Cu/graphene interfacial bonding and remain the excellent mechanical and physical properties of graphene, the interaction between Cu and the pristine, atomic oxygen functionalized and boron- or nitrogen-doped graphene with and without defects was systematically investigated by density functional theory calculation. The electronic...
The effects of alloying elements (Mg, Zn, Cu, Sc and Ti) on the interfacial bonding between a carbon nanotube (CNT) and an Al(111) surface are studied systematically using first-principles total energy calculations. The redistribution of the charge density of the Al(111) surfaces induced by the five alloying elements, the projected densities of state, and the crystal orbital Hamilton population analysis...
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