GRcut: a modeling tool for nanoparticles including five-fold symmetries

Abstract

A new modeling tool GRcut was developed to be used for atomistic simulation of isolated nanoparticles. It generates atomic coordinates in crystalline nanoparticles with equivalent crystallographic surfaces. In addition to 32 crystallographic point groups, nine non-crystallographic point groups with five-fold symmetries are implemented for modeling icosahedral and decahedral clusters in a systematic way. Curved surfaces with spherical, ellipsoidal and cylindrical shapes in arbitrary orientation are also available. This software is useful as a pre-processing tool for molecular simulation on metallic clusters, quantum dots, or fullerenes in high symmetries. The GRcut is distributed as a Java applet via the Internet to be used on web browsers.

Molecular Dynamics Simulation on the Modification of Crystallographic Orientation in Fragmented Particles in the Aerosol-Deposition Process

“…1. Atomic coordinates in substrates and particles were generated by the softwares GBstudio 19) and GRcut, 20) respectively. Initial orientation of the particle, p , is selected from seven values given in Table 1.…”