Click here to view this collection in the new DAP user interface
Diamond Nanoparticle Structure Set
This is a set of diamond nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 35 atoms to 6107 atoms. All files are in XYZ format, and the naming convention is C[number of carbon atoms].xyz . A spreadsheet is provided with descriptions of the geometric shape, a... moreverage C-C coordination number, and spherically averaged hydrostatic diameter. less
Condensed Matter Modelling and Density Functional Theory
Nanotechnology not elsewhere classified
Theoretical and Computational Chemistry not elsewhere classified
01 Sep 2003
01 Sep 2014
Amanda S. Barnard
CSIRO Data Licence
Barnard, Amanda (2014): Diamond Nanoparticle Structure Set. v1. CSIRO. Data Collection.
All Rights (including copyright) CSIRO Australia 2014.
The metadata and files (if any) are available to the public.
OCE Science Leader - Amanda Barnard
OCE Science Leader project - Statistical Nanoscience
Nanostructure Data Bank
A repository for sets of initial configurations (structure sets) and fully relaxed and reconstructed nanostructures (data sets), with properties calculated with electronic structure methods.
High performance supercomputer.
Others were also interested in