Adsorption of alkylamines on Cu surfaces: identifying ideal capping molecules using first-principles calculations.
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DOI: 10.1039/d1nr05759f
Abstract: We used dispersion-corrected density-functional theory to perform an in silico search over a series of primary alkylamines, including linear, branched, and cyclic molecules, to identify capping molecules for shape-selective Cu nanocrystal synthesis. We identify several… read more here.
Keywords: 100 111; capping molecules; capping; adsorption alkylamines ... See more keywords