Dataset: Silicon Nanoparticle Structure Set


This is a set of 303 silicon nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 29 Si atoms to 2922 Si atoms, with all surfaces terminated with H atoms. For clean structures, simply delete the H atoms from the files. All files are in XYZ format, and the naming convention is [structure number].Si_[number of silicon atoms].H_[number of hydrogen atoms].xyz . A spreadsheet is provided with descriptions of the geometric shape, average Si-Si coordination number, and spherically averaged hydrostatic diameter.

The metadata and files (if any) are available to the public.

General Information