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 on the crystal temperature, were studied in a computer experiment.

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