Energetics of Cu adsorption and intercalation at graphite step edges

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2019-03-11
Authors
Han, Yong
Lii-Rosales, Ann
Tringides, Michael
Evans, James
Thiel, Patricia
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Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

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Materials Science and Engineering

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The Department of Materials Science and Engineering was formed in 1975 from the merger of the Department of Ceramics Engineering and the Department of Metallurgical Engineering.

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Chemistry

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The Department of Chemistry was founded in 1880.

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Abstract

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.

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