ПОВЕРХНОСТНЫЕ ЭЛЕКТРОННЫЕ СОСТОЯНИЯ МОДЕЛИ ОДНОМЕРНОГО ПОЛУБЕСКОНЕЧНОГО КРИСТАЛЛА ТИПА КРОНИГА-ПЕННИ

Using the MO LCAO formalism, exact energy spectrum and wave functions of electrons in the one-dimensional model of a semi-infinite crystal were obtained. The model can be interpreted as a semi-infinite chain composed of two kinds of atoms connected alternately by strong and weak bonds. In addition to Tamm and Shockley surface states, Shockley subsurface states were obtained. It was shown, that the character of the surface state can change depending on its position in the forbidden energy band. Reasons for the occurrence of Shockley surface states are discussed. Results of this paper are compared with those obtained within the framework of Hückel approximation.

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Institute of Physical Chemistry, Czechosl. Acad. Sci., Praha 2, Máchova 7, Czechoslovakia.

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Institute of Catalysis, Acad. Sci. U.S.S.R., Siberian Section, Novosibirsk 90, U.S.S.R.