The molecular dynamics method was used to study the emergence of interstitial atoms at a free face of a 2D nanocrystal. Two new types of coordination of the interstitial defect were discovered: a symmetric trifolium coordination and a linear coordination of compressed atoms. It was shown that, in the case of linear coordination, a dislocation dipole was formed in the 2D crystal lattice; the dipole was characterized by a high mobility facilitating the arrival of an interstitial atom at a free face of the crystal. The cases of transition of an interstitial atom from one type of coordination to another, depending upon the crystal temperature, were studied using computer experiments.

Simulation of Interstitial Atoms in Two-Dimensional Nanocrystals. V.A.Lagunov, A.B.Sinani: Physics of the Solid State, 2003, 45[3], 573-8