A first-principles study of Ag clusters adsorption on porphyrin-like N4CNT: Geometric and electronic properties
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DOI: 10.1016/j.surfin.2021.101229
Abstract: Abstract Using first-principles theory, this paper investigates the Agn-clustering (n=1∼4) effect on the geometric and electronic behaviors of N4-CNT. The band structure, density of state, total charge density, charge density difference and frontier molecular orbital… read more here.
Keywords: cnt; first principles; geometric electronic; density ... See more keywords