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Nanodiamond Data Set
Results of density functional tight binding (DFTB) simulations for a series of fully relaxed diamond nanoparticles, enclosed by different combinations of (100), (110) and (111) surfaces. The surfaces are either clean (reconstructed), or hydrogen terminated. The structures range in size from 216 to 6107 carbon atoms, and results are provided for t... morehe total energy, bonding statistics, and electronic properties. Each directory also contains sub-directories with results for the corresponding anion and cation. The entire set is summarized in the spreadsheets provided. less
Condensed Matter Modelling and Density Functional Theory
Theoretical and Computational Chemistry not elsewhere classified
01 Sep 2003
15 Apr 2016
Simulated by Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of nanodiamond ensembles.
Amanda S Barnard
CSIRO Data Licence
Barnard, Amanda (2016): Nanodiamond Data Set. v1. CSIRO. Data Collection.
All Rights (including copyright) CSIRO 2016.
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.
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