SIMULATION OF THE ELECTRONIC STRUCTURE OF C(C2H)4 AND Ge(C2H)4 BY THE DENSITY FUNCTIONAL THEORY USING X-RAY PHOTOELECTRON SPECTROSCOPY DATA

Abstract

Electronic structure and interactions between central atoms C and Ge and ethynyl groups in C(C≡CH) 4 and Ge(C≡CH) 4 are studied by the density functional theory; the experimental X-ray photoelectron spectroscopy data are obtained. Using calculations, correlation diagrams of energy levels for C(C≡CH) 4 , Ge(C≡CH) 4 , and C 2 H 2 are constructed and compared with each other. Densities of states of C and Ge atoms in the molecules are analyzed. The main types of interatomic electronic interactions resulting in chemical bonds between central atoms C and Ge and ethynyl groups are determined from theoretical and experimental data.