Boron ions B + interaction with Si(100) and Ge(100) surfaces

Abstract

The goal of this work is simulation of possible structures, formed by boron ions (B +) during adsorption on Si(100) and Ge(100) surfaces. Calculations were carried out using a semi-empirical method, known as the Modified Neglect of Differential Overlap method (MNDO). The surface was simulated using of Si 49(Ge 49) and Si 63(Ge 63) clusters. Results of quantum-chemical calculations the boron ion (B +) interaction with Si(100) − 2 × 1 and Ge(100) − 2 × 1 surfaces are presented and show adsorption barriers for boron ions and migration barriers of adsorbed boron ion (during migration along surface dimer row and along surface dimer).