Energetics of Cu adsorption and intercalation at graphite step edges

dc.contributor.author Han, Yong
dc.contributor.author Lii-Rosales, Ann
dc.contributor.author Tringides, Michael
dc.contributor.author Evans, James
dc.contributor.author Thiel, Patricia
dc.contributor.department Ames National Laboratory
dc.contributor.department Physics and Astronomy
dc.contributor.department Materials Science and Engineering
dc.contributor.department Chemistry
dc.date 2019-08-24T11:51:34.000
dc.date.accessioned 2020-06-29T23:22:25Z
dc.date.available 2020-06-29T23:22:25Z
dc.date.issued 2019-03-11
dc.description.abstract <p>To assess the energetics of Cu intercalation on defective graphite, the chemical potentials and binding energies for Cu at graphite step edges are calculated for three main configurations: an isolated atom, a chain, and an atom attached to a chain. As expected, for Cu interacting directly with a graphite step edge, the strength of interaction depends on the stability of the step, with Cu binding more strongly at a less-stable step. However, the relationship is reversed when considering binding of a Cu atom attached to a chain. Taken together, these trends mean that if the graphite step is less stable, as for the zigzag step, then decorating the step with a Cu chain facilitates intercalation by additional Cu atoms (which are less strongly bound to the decorated step). For more stable steps, intercalation is optimal without decoration. We also calculate the diffusion barrier for atomic Cu on top of the graphite terrace and, in the uppermost gallery, find values of 0.008 and 0.021 eV, respectively. These values are very small, indicating that the minimum barrier for a Cu atom to detach from a step and move to a terrace or gallery is dominated by the difference in binding energies. For intercalation, this minimum barrier is 1.4 to 3.1 eV and depends strongly on step configuration.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/340/
dc.identifier.articleid 1339
dc.identifier.contextkey 14839970
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/340
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7279
dc.language.iso en
dc.relation.ispartofseries IS-J 9815
dc.source.uri https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=2115&context=chem_pubs
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Metallurgy
dc.title Energetics of Cu adsorption and intercalation at graphite step edges
dc.type article
dc.type.genre article
dspace.entity.type Publication
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