MODELING THE TETRAETHYLSILANE ELECTRONIC STRUCTURE USING DENSITY FUNCTIONAL THEORY AND PHOTOELECTRON SPECTROSCOPY DATA

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Electronic structure and interatomic interactions in Si(C2H)4 are simulated using density functional theory and are compared with experimental photoelectron spectroscopy data. The densities of electronic states of Si and C atoms are built for the valence band of Si(C2H)4, the correlation diagram of energy levels in Si(C2H)4 and C2H2 is discussed. The main types of interatomic electronic interactions responsible for chemical bonding between the silicon atom and ethynyl groups are established.