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NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

preprint
submitted on 11.10.2018, 21:15 and posted on 15.10.2018, 16:57 by Zoe Cournia, Dimitris Dellis, Alexios Chatzigoulas, konstantina karathanou

Modeling nanoparticles is an essential first step to assess their capacity in different uses such as in energy storage or drug delivery. However, creating an initial starting conformation for modeling and simulation is tedious because every crystalline material grows with a different crystal habit. In this application note, we describe Nano-Crystal, a novel web-based crystallographic tool, which creates nanoparticle models from any crystal structure guided by their preferred equilibrium shape under standard conditions according to the Wulff morphology (crystal habit). Users can upload a cif file, define the Miller indices and their corresponding minimum surface energies according to the Wulff construction of a particular crystal, and specify the size of the nanocrystal. As a result, the nanoparticle is constructed and visualized, and the coordinates of the atoms are output to the user. Nano-Crystal can be accessed and used at http://nanocrystal.vi-seem.eu/.

Funding

We acknowledge computational time granted from the Greek Research & Technology Network (GRNET) in the National HPC facility – ARIS under project ID pr001026-MAGNANO- MEM. AC and ZC were co-funded by the European Commission under the H2020 18 Research Infrastructures Contract No. 675121 (project VI-SEEM). The web server is hosted using VI-SEEM resources.

History

Email Address of Submitting Author

zcournia@bioacademy.gr

Institution

Biomedical Research Foundation, Academy of Athens

Country

GREECE

ORCID For Submitting Author

0000-0001-9287-364X

Declaration of Conflict of Interest

No conflict of interest

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