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Structures and localized vibrational states of defects in graphite by tight-binding calculations.
Cheng, Rong; Lu, Wen-Cai; Ho, K M; Wang, C Z.
Afiliación
  • Cheng R; College of Physics, Qingdao University, Qingdao, Shandong 266071, China.
  • Lu WC; Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA. wangcz@ameslab.gov.
  • Ho KM; College of Physics, Qingdao University, Qingdao, Shandong 266071, China.
  • Wang CZ; Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA. wangcz@ameslab.gov.
Phys Chem Chem Phys ; 24(36): 22057-22066, 2022 Sep 21.
Article en En | MEDLINE | ID: mdl-36070485
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.

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2022 Tipo del documento: Article País de afiliación: China

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2022 Tipo del documento: Article País de afiliación: China