A model of density waves in atomic structure of nanodiamond by molecular dynamics simulations

Structure of plate-shape nanodiamonds synthesized from chloroadamantane—are they still diamonds?

“…It shows that an immediate response to shortening (or elongation) of interatomic distances at the grain edge is an elongation (and shortening) of corresponding distances just underneath the grain surface. The strong shortening of interatomic distances between the first two layers (they determine the surface strain) relaxes along the plate radius in a wavy manner which is similar to the density waves found in spherical diamond grains [7].…”

“…(a) bulk diamond grains with highly symmetric shapes: sphere, cube and octahedrons terminated by ( 111) and (110) planes, (b) plate-shaped grains with one type of basal planes (100), (110), (111)A, or (111)B. We discern between (111)A surface which is terminated by one and (111)B which is terminated by three dangling bonds [5,7]. tive Bragg intensities similar to that of (111)A terminated plates.…”

“…Figures 8 and 9 present experimental I(Q) exper , G(r) exper and δ(r) exper functions and their relation to that calculated for the related MD models. Diffraction data analysis was performed using NanoPDF64 program [7]. Detail procedure of matching experimental to theoretical data was the same as that described in reference [5,6].…”

“…To identify strains and describe their distribution in plate shaped nanodiamonds we use the procedure similar to that applied for identification of density waves in spherical grains [7]. Here we examine changes of in-plane interatomic distances r 2 and inter-planar distances r 1 between pairs of neighboring atomic layers.…”

“…Recently we showed that the real space diffraction analysis assisted by molecular dynamics (MD) is a strong tool in search for atomic structure of nanocrystals [4][5][6]. Using this approach a model of distribution of strains in spherical diamond grains in the form of density waves was recently proposed [7]. The analysis was based on examination of experimental differential interatomic distance diagrams δ(r) [8] which were compared to theoretical diagrams of MD simulated models.…”