Structures and localized vibrational states of defects in graphite by tight-binding calculations
Abstract
The structural and vibrational properties of pristine graphite and point defects in graphite are studied by tight-binding (TB) calculations using a three-center TB potential model. We showed that the three-center TB potential without ‘‘ad hoc’’ van der Waals interaction corrections can accurately describe the inter-layer distance of graphite and the lowest-energy structures and stabilities of typical point defects in graphite. The results from our TB calculations are in good agreement with those from density-functional theory calculations with van der Waals interaction corrections. We also investigated the vibrational properties to gain better understanding on the localization of vibrational states induced by the point defects. Our calculation results show that although localized or quasi-localized vibrational modes can be found in all defected graphite, the localization induced by Frenkel pair, dual-vacancy, and dual-interstitial defects is much stronger. Atomic displacements associated with the localized vibrational modes induced by these three point defects are also analyzed
- Authors:
-
[1];
[1];
[2]
- Qingdao University, Shandong (China); Ames Lab., and Iowa State University, Ames, IA (United States)
- Ames Lab., and Iowa State University, Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1886208
- Alternate Identifier(s):
- OSTI ID: 1889440
- Report Number(s):
- IS-J-10,886; IS-J-10,900
Journal ID: ISSN 1463-9076
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 24; Journal Issue: 36; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Cheng, Rong, Lu, Wen-Cai, Ho, K. M., and Wang, C. Z. Structures and localized vibrational states of defects in graphite by tight-binding calculations. United States: N. p., 2022.
Web. doi:10.1039/d2cp03165e.
Cheng, Rong, Lu, Wen-Cai, Ho, K. M., & Wang, C. Z. Structures and localized vibrational states of defects in graphite by tight-binding calculations. United States. https://doi.org/10.1039/d2cp03165e
Cheng, Rong, Lu, Wen-Cai, Ho, K. M., and Wang, C. Z. Thu .
"Structures and localized vibrational states of defects in graphite by tight-binding calculations". United States. https://doi.org/10.1039/d2cp03165e. https://www.osti.gov/servlets/purl/1886208.
@article{osti_1886208,
title = {Structures and localized vibrational states of defects in graphite by tight-binding calculations},
author = {Cheng, Rong and Lu, Wen-Cai and Ho, K. M. and Wang, C. Z.},
abstractNote = {The structural and vibrational properties of pristine graphite and point defects in graphite are studied by tight-binding (TB) calculations using a three-center TB potential model. We showed that the three-center TB potential without ‘‘ad hoc’’ van der Waals interaction corrections can accurately describe the inter-layer distance of graphite and the lowest-energy structures and stabilities of typical point defects in graphite. The results from our TB calculations are in good agreement with those from density-functional theory calculations with van der Waals interaction corrections. We also investigated the vibrational properties to gain better understanding on the localization of vibrational states induced by the point defects. Our calculation results show that although localized or quasi-localized vibrational modes can be found in all defected graphite, the localization induced by Frenkel pair, dual-vacancy, and dual-interstitial defects is much stronger. Atomic displacements associated with the localized vibrational modes induced by these three point defects are also analyzed},
doi = {10.1039/d2cp03165e},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 36,
volume = 24,
place = {United States},
year = {Thu Aug 18 00:00:00 EDT 2022},
month = {Thu Aug 18 00:00:00 EDT 2022}
}
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