Reaction Kinetics and Catalysis Letters

, Volume 13, Issue 4, pp 367–371 | Cite as

Dependence of excitation energy on the coordination of oxygen atoms in cluster models of MgO surface

  • E. P. Smirnov
  • V. N. Filimonov


Cluster models of the MgO surface have been calculated by a semi empirical method. The energies of transitions between the surface states localized on ions of definite coordination are dependent on their coordination numbers. The lower transition energies correspond to a lower coordination number of oxygen ions.


Oxygen Physical Chemistry Catalysis Oxygen Atom Excitation Energy 
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Полуэмпирическим методом ППДП проведён расчёт кластеров, моделирующих поверхность окиси магния. Покаэано, что энергии переходов между поверхностными состояниями, локализованными на ионах с определённой координацией, зависят от их координационного числа. Меньшим координационным числам ионов кислорода соответствуют меньшие энергии переходов.


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Copyright information

© Akadémiai Kiadó 1980

Authors and Affiliations

  • E. P. Smirnov
    • 1
  • V. N. Filimonov
    • 1
  1. 1.Institute of PhysicsState UniversityLeningradUSSR

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