Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface-中国期刊网

摘要 TheadsorptionanddiffusionofNatomsonthethreelow-indexCuplaneswerestudiedusing5-parameterMorsepotential(5-MP)method,andthebesttheory-experimentagreementwasobtained.NatomsofCu(100)surfacesitonthefourfoldhollowsitewiththeverticalheightof0.018nmcloselycoplanarwiththetopmostcopperlayer,andthefourCu-Nbondlengthsare0.182nmandthefifthCu-Ndistanceis0.199nm.ForCu(111)system,theexistenceofaberrantCu(100)reconstructedstructureisapprovedathighercoverage,andatlowcoveragethestructureisalmostanidealCu(111)surfacestructure.WithrespecttoCu(110)system,theNatomsareadsorbedatLBandH3sites,notatSBsite.ThediffusionpassageanddiffusionbarrierofadsorbedNatomswerealsostudied.

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Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface

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Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface

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