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Nanodiamond Data Set

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About this Collection

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... more


Condensed Matter Modelling and Density Functional Theory Nanomaterials Theoretical and Computational Chemistry not elsewhere classified


https://doi.org/10.4225/08/571F076D050B1


01 Sep 2003


15 Apr 2016


CSIRO Enquiries
CSIROEnquiries@csiro.au
1300 363 400

nanodiamond bucky-diamond nanoparticle DFTB


:

DFTB+ Homepage

:

DFTB+ information


Ref2.pdf


Nanodiamond-Dataset.xlsx


Ref1.pdf


Ref3.pdf


Nanodiamond-Dataset.csv


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


CSIRO (Australia)


Barnard, Amanda (2016): Nanodiamond Data Set. v1. CSIRO. Data Collection. https://doi.org/10.4225/08/571F076D050B1


All Rights (including copyright) CSIRO 2016.


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

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About this Project

OCE Science Leader - Amanda Barnard


OCE Science Leader project - Statistical Nanoscience


Amanda Barnard


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.


Calculation


High performance supercomputer.


Amanda Barnard


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