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Graphene Nanoflake Data Set

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About this Collection

Graphene Nanoflake Data Set


This is a set of graphene nanoflake FINAL CONFIGURATIONS, for use in data driven studies. These structures have been optimized (fully relaxed) using Density Functional Tight Binding. Sizes range from 16 atoms to 2176 atoms, and shapes include trigons, hexagons and a matrix of rectangular structures defined by the number of graphene rings along the... more


Condensed Matter Modelling and Density Functional Theory Condensed Matter Physics not elsewhere classified Nanomaterials Nanotechnology not elsewhere classified Theoretical and Computational Chemistry not elsewhere classified Theory and Design of Materials


https://doi.org/10.4225/08/57998CC4D7891


Amanda Barnard
Amanda.Barnard@data61.csiro.au

materials molecules molecular nanoparticle nanostructure computational DFT simulation results graphene


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DFTB+ Homepage

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DFTB+ Information

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Graphene-dataset.csv


Graphene-dataset.xlsx


Simulated by Hongqing Shi for the purposes of studying the impact of polydispersivity on the properties of graphene ensembles.


Baichuan Sun, Hongqing Shi and Amanda S Barnard


CSIRO Data Licence


CSIRO (Australia), RMIT University (Australia)


Australian Research Council (ARC) - DP110101362


Barnard, Amanda; Sun, Baichuan; Shi, Hongqing (Robyn) (2016): Graphene Nanoflake Data Set. v1. CSIRO. Data Collection. https://doi.org/10.4225/08/57998CC4D7891


All Rights (including copyright) CSIRO 2016.


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

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More about this Collection

none


data available as text


Windows, Mac, Linux, Unix


post 2012


About this Project

SCS - OCE, Phd and Students


Dr Amanda S Barnard Office of the Chief Executive (OCE) Science Leader


Liming Zhu


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.


Simulation


High performance supercomputer.


Amanda Barnard


Baichuan Sun


Hongqing (Robyn) Shi


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