G. V. Gadiyak

Simulation of fluorine interaction with a silicon surface

Abstract Numerical calculations of the interaction of a fluorine atom and molecule with (111) and (001) silicon surfaces have been carried out using molecular dynamics (MD) technique and the extended version of the quantum-chemical method MINDO/3.

Calculation of the properties of small boron and aluminum clusters

CNDO calculations were carried out for Bn and Aln clusters, n=2–7, 12, and 13. The energetically most stable cluster structures were determined for each n. The results show that the stability of the more compact structures increases in going from boron to aluminum. We conclude that the CNDO model used is suitable for discerning the difference in the structure formation of boron and aluminum, which is manifest, in particular, in the formation of crystalline modifications by boron based on an icosahedral structural element, while crystalline aluminum has an FCC lattice.

Local density of states of GaAs and InAs surfaces: Ideal (111), (001) and (110) surfaces and monoatomic steps on the (111) and the (001) surface

The ideal (111), (001) and (110) surfaces of GaAs and InAs are investigated by means of the LCAO Green function recursion method to obtain local density of states. Main emphasis is laid on the analysis of the nature and character of the inherent surface states. For this purpose, several imperfections on the (111) and the (001) surface (i.e. vacancies and steps with varying topology) are treated to demonstrate the local character of Shockley surface states and to confirm their chemical nature. The applicability of the results obtained to other A3B5 compounds is discussed. Comparison with experiment and other theoretical investigations is also made.