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Information × Registration Number 0210U007148, 0106U012640 , R & D reports Title Study of absorption, desorption, surface migration and diffusion of adsorbed particles on ordered and disordered Si and Ge surfaces. popup.stage_title Head Olexadr S. Yanovsky, Registration Date 16-09-2010 Organization Zaporozhye National University popup.description2 The object of study - the surface of Si (100) and Ge (100), the formation of nanolayers of oxide on the surface of Si (100), adsorption and desorption of phosphorus atoms on the surface of SiO2/Si (100), adsorption processes and the introduction of boron atoms on the surface of SiO2 / Si (100), the adsorption of hydrogen on the surface of Ge (100) with varying degrees of hydrogen coverage. Purpose - modeling of Si (100), Ge (100), SiO2/Si (100) surfaces using clusters, the study of processes of interaction of atoms of boron, phosphorus and hydrogen with the surfaces of Si (100), Ge (100) with varying degrees of coverage by hydrogen and oxygen. Investigation of the geometric and electronic structure of the surface SiO2/Si (100) with adsorbed atoms of boron and phosphorus. Were selected for study, such methods: semiempirical methods MNDO and PM3 software package MOPAC, the Hartree-Fock (ab-initio) software package GAMESS. The paper presents the results of quantum-chemical calculations of surfaces Si (100) with a layer of oxide. Surfaces are simulated with clusters of different sizes and different shapes, methods of construction that need to be discussed. The results of quantum-chemical calculations obtained model surfaces SiO2/Si (100), which correspond to the so-called stripe phase (oxygen is placed strips) and the check phase (oxygen is placed in a checkerboard pattern). The process of adsorption of phosphorus atoms on the surface of SiO2/Si (100), which may lead to the formation of quasi-equilibrium states, which differ in adsorptive activity, energy and electronic characteristics. The process of adsorption of boron atoms on the surface of SiO2/Si (100), which may lead to the formation of quasi-equilibrium states, which differ in adsorptive activity, energy and electronic characteristics. It is shown that the adsorbed boron atom is energetically more advantageous to be in silicon vacancy (Si-vacancies) than in the oxygen vacancies (O-vacancy), the interface SiO2/Si (100). The mechanisms of adsorption of atomic hydrogen on the surface of Ge (100) with vacancy defects, obtained values of activation energy of adsorption, which leads to corrosion of atomic hydrogen on the surface of Ge (100) - (2 ? 1). Product Description popup.authors Ананьїна Ольга Юріївна Мікаелян Геннадій Ромеович Яновський Олександр Сергійович popup.nrat_date 2020-04-02 Close