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

Modeling
of nanoparticles is an essential first step to assess
their capacities for different uses such as energy storage and 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
NanoCrystal, a novel web-based crystallographic tool that 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. NanoCrystal can be accessed at http://nanocrystal.vi-seem.edu/.