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Title: Energetics of Cu adsorption and intercalation at graphite step edges

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. Furthermore 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.more » For intercalation, this minimum barrier is 1.4 to 3.1 eV and depends strongly on step configuration.« less

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1502874
Alternate Identifier(s):
OSTI ID: 1498812
Report Number(s):
IS-J-9815
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC02-05CH11231; AC02-07CH11358; ACI-1548562
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 11; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Han, Yong, Lii-Rosales, Ann, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Energetics of Cu adsorption and intercalation at graphite step edges. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.115415.
Han, Yong, Lii-Rosales, Ann, Tringides, Michael C., Evans, James W., & Thiel, Patricia A. Energetics of Cu adsorption and intercalation at graphite step edges. United States. doi:10.1103/PhysRevB.99.115415.
Han, Yong, Lii-Rosales, Ann, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Mon . "Energetics of Cu adsorption and intercalation at graphite step edges". United States. doi:10.1103/PhysRevB.99.115415.
@article{osti_1502874,
title = {Energetics of Cu adsorption and intercalation at graphite step edges},
author = {Han, Yong and Lii-Rosales, Ann and Tringides, Michael C. and Evans, James W. and Thiel, Patricia A.},
abstractNote = {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. Furthermore 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.},
doi = {10.1103/PhysRevB.99.115415},
journal = {Physical Review B},
number = 11,
volume = 99,
place = {United States},
year = {2019},
month = {3}
}

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