Your browser doesn't support javascript.
loading
Localized electronic and vibrational states in amorphous diamond.
Cheng, Rong; Lu, Wen-Cai; Ho, K M; Wang, C Z.
Afiliación
  • Cheng R; College of Physics, Qingdao University, Qingdao, Shandong 266071, China and Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA. wangcz@ameslab.gov.
  • Lu WC; College of Physics, Qingdao University, Qingdao, Shandong 266071, China and Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA. wangcz@ameslab.gov.
  • Ho KM; Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA. wangcz@ameslab.gov.
  • 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 ; 23(8): 4835-4840, 2021 Mar 04.
Article en En | MEDLINE | ID: mdl-33605963
Amorphous diamond structures are generated by quenching high-density high-temperature liquid carbon using tight-binding molecular-dynamics simulations. We show that the generated amorphous diamond structures are predominated by strong tetrahedral bonds with the sp3 bonding fraction as high as 97%, thus exhibit an ultra-high incompressibility and a wide band gap close to those of crystalline diamond. A small amount of sp2 bonding defects in the amorphous sample contributes to localized electronic states in the band gap while large local strain gives rise to localization of vibrational modes at both high and low frequency regimes.

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos