Исследование с помощью молекулярной динамики образования димеров на поверхности (001) GaAs при низких температурах

The simulation of dimers formation during the low-temperature reconstruction of GaAs (001) surface terminated with Ga or As atoms was performed by the molecular dynamics method using the analytical Bond-Order Potential based on quantum mechanical theory incorporating both σ- and π- bonds between atoms. A decrease in values of potential energy of the atoms during formation of isolated surface dimer have been determined. It has been found that potential energy of an atom in As-dimer is several tenths of an eV lower than in Ga-dimer. Kinetics of the initial stages of Ga-dimers formation in the temperature range of 25 - 40 K was studied. It was found that the characteristic thermal activation energy of single isolated Ga-dimers formation is ~ 29 meV, which is lower than the same value for As-dimers (~ 38 meV). Time constants characterizing the average rate of transformation of one dimer into a chain of two dimers at temperature range of 28 - 37 K were estimated. Inverse values of these parameters for paired Ga- and As-dimers are in the ranges of 10^11 – 10^12 s^-1 and 10^9 – 10^10 s^-1, respectively, while corresponding parameters for the formation of single dimers are in the ranges of 4·10^6 – 10^8 s^-1 and 1.4·10^6 – 7.4·10^7 s^-1.

Steric Interference in Bilayer Graphene with Point Dislocations

We present evidence of strong steric interference in bilayer graphene containing offset point dislocations. Calculations are carried out with Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using the Long-Range Carbon Bond-Order Potential (LCBOP) potential of Los et al.. We start by validating the potential in the harmonic response by comparing the predicted phonon dispersion curves to experimental data and other potentials. The requisite force constants are derived by linearization of the potential and are presented in full form. We then continue to validate the potential in applications involving the formation of dislocation dipoles and quadrupoles in monolayer configurations. Finally, we evaluate a number of dislocation quadrupole configurations in monolayer and bilayer graphene and document strong steric interactions due to out-of-plane displacements when the dislocations on the individual layers are sufficiently offset with respect to each other.