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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 zigzag (zz) and armchair (ac) directions. Hydrogen terminated versions of the structures are also provided.
All files are in XYZ format, and the naming convention is defined in the accompanying spreadsheet that lists all of the structural, statistical and energetic properties. This spreadsheet is available in the Supporting Attachments (in two formats) less
Condensed Matter Modelling and Density Functional Theory
Condensed Matter Physics not elsewhere classified
Nanotechnology not elsewhere classified
Theoretical and Computational Chemistry not elsewhere classified
Theory and Design of Materials
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.
All Rights (including copyright) CSIRO 2016.
The metadata and files (if any) are available to the public.
data available as text
Windows, Mac, Linux, Unix
SCS - OCE, Phd and Students
Dr Amanda S Barnard
Office of the Chief Executive (OCE) Science Leader
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.
Hongqing (Robyn) Shi
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