Effect of interaction of external surfaces on the symmetry and lattice distortion of CdSe nanocrystals by molecular dynamics simulations

The effect of interaction of low-index atomic planes, (100), (110), and (111) terminating CdSe platelet nanocrystals is examined using molecular dynamics (MD) simulations. Asymmetry of the environment of atoms at the end surface layers leads to anisotropic deformation of the cubic lattice and to a relative shift of Cd and Se sub-lattices. Interference of distortions of the crystal lattice originating at the terminal surfaces leads to changes of symmetry of the CdSe lattice in the whole sample volume. In the models, 2-3 nm thick, for all types of surfaces under examination, the initial cubic lattice symmetry gets lost in the whole sample volume. Graphical abstractᅟ.