Quantum-chemical calculations on the stability and mobility of vacancies in graphene

Описание

Тип публикации: статья из журнала

Год издания: 2012

Идентификатор DOI: 10.1134/S0036024412070126

Ключевые слова: graphene, defects, quantum-chemical simulation, deformations, Quantum-chemical calculation, Quantum-chemical simulations, Uniaxial deformation, Deformation, Quantum chemistry, Chemical stability

Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.

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Издание

Журнал: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A

Выпуск журнала: Vol. 86, Is. 7

Номера страниц: 1088-1090

ISSN журнала: 00360244

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

Персоны

  • Kuzubov A.A. (Siberian State Technological University)
  • Anan'Eva Y.E. (Siberian Federal University)
  • Fedorov A.S. (Kirensky Institute of Physics,Siberian Branch,Russian Academy of Sciences)
  • Tomilin F.N. (Kirensky Institute of Physics,Siberian Branch,Russian Academy of Sciences)
  • Krasnov P.O. (Siberian State Technological University)

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