Моделювання взаємодії атомів з графеноподібним фосфідом індію
Ключові слова:
ГРАФЕНОПОДІБНИЙ МАТЕРІАЛ, G-INP, МЕТОД АТОМНО-СИЛОВОГО ПРОБНИКА, ВОДЕНЬ, КИСЕНЬ, ВУГЛЕЦЬ, GAMESSАнотація
The semiconductor compounds in a state of graphene-like structure are the interesting object for both fundamental studies and technology. The understanding of the nature of chemical interaction with various species is important. The geometry optimisation graphene-like structure of indium phosphide and the definition of preferred adsorption sites of H, O and C adatoms on g-InP surface have been performed by using GAMESS program package. As a result the potential-energy (PE) profiles of interaction of the various atoms-probe with g-InP sheet have been obtained.
Посилання
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2. Xu M. Graphene-Like Two-Dimensional Materials / M.Xu,T.Liang,M.Shi,H.Chen // Chem. Rev. 2013, 113, 5, p.3766-3798.
3. Gordon M.S. Advances in electronic structure theory: GAMESS a decade later / M.S.Gordon, M.W.Schmidt // in "Theory and Applications of Computational Chemistry: the first forty years" by ed. C.E.Dykstra. ‑ Elsevier, Amsterdam, 2005, p.1167-1189.
2. Xu M. Graphene-Like Two-Dimensional Materials / M.Xu,T.Liang,M.Shi,H.Chen // Chem. Rev. 2013, 113, 5, p.3766-3798.
3. Gordon M.S. Advances in electronic structure theory: GAMESS a decade later / M.S.Gordon, M.W.Schmidt // in "Theory and Applications of Computational Chemistry: the first forty years" by ed. C.E.Dykstra. ‑ Elsevier, Amsterdam, 2005, p.1167-1189.
