GECOOR

"GEnerator of atomic COORdinates for armchair nanotubes with specific bond lengths and angles. (gecoor)

Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich

A problem that arises when applying specific strain fields to nanostructures is knowing the atomic coordinate positions that produce the required structural parameters, such as bond lengths and angles. Due to this, a simple-to-use program is implemented within a command-line, for both Linux and MS Windows environments, to generate atomic coordinate files for later use in first-principles simulation codes. The program considers monatomic armchair nanotubes, and the geometric parameters considered are: the length of the bonds perpendicular to the tube axis, the length of the non-perpendicular bonds, and the angle between two non-perpendicular bonds."