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Using first-principles calculations based on density-functional theory, we systematically investigate the influence of adsorbates (CO molecule and O atom) and defects (adsorb one extra Cu atom and monovacancy) on the structural and electronic properties of Cu 5-1 NW and Cu 6-1 NW. For both nanowires, CO molecule prefers to adsorb on the top site, while O atom prefers to adsorb on the...
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