First principles calculations of the relaxed structural and electronic properties of Cu nanobelts
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Calculations have been performed for the relaxed structural and electronic properties of Cu nanobelts with the cross-section 3×5, 3×7, 3×9 and 3×11 atomic layers, using the first-principles projector-augmented wave (PAW) potential within the density functional theory (DFT) framework. For all four size Cu nanobelts, most atoms relax inward, and the farther an atom is from the center of the nanobelt, the larger is the amount of inward relaxation and the smaller the total electronic charge. Compared with the (001) plane of Cu bulk crystal, a metallic (delocalized) bonding character obviously appears along the surface atoms as well as along the surface atoms and their first nearest neighbor atoms. The decrease in the coordination number and thus the decrease in restrictions for atoms distant from the center of the nanobelt lead most electrons to range in the higher energy region of the occupancy state.
KeywordsSurface Atom Bulk Crystal Neighbor Atom Initial Distance Occupancy State
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