Click here to view this collection in the new DAP user interface
Germanium Nanoparticle Structure Set
This is a set of 303 germanium nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 29 Ge atoms to 2922 Ge 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 nam... moreing convention is [structure number].Ge_[number of germanium atoms].H_[number of hydrogen atoms].xyz . A spreadsheet is provided with descriptions of the geometric shape, average Ge-Ge 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
Hugh F. Wilson and Amanda S. Barnard
CSIRO Data Licence
Barnard, Amanda; Wilson, Hugh (2014): Germanium 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.