Local atomic coordination properties

Several properties related to the atomic bonds and angles between them can be computed using Atomes. The existence or the absence of a bond between two atoms i of species α and j of species β is determined by the analysis of the partial gαβ(r) and total g(r) radial distribution functions. Precisely Atomes will consider that a bond exists if the interatomic distance Dij is smaller than both the cutoff given to describe the maximum distance for first neighbor atoms between the species α and β, Rcutαβ (often the first minimum of gαβ(r)), and the first minimum of the total radial distribution function, Rcuttot.
Atomes allows the user to specify both Rcutαβ and Rcuttot to choose an appropriate description of the atomic bonds in the system under study. When atomic bonds in a model are defined properly other structural characteristics can be evaluated, as follows: