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NM01.03.02 : Atomistic Modelling of Nanoparticles—A Novel Software

5:00 PM–7:00 PM Apr 3, 2018

PCC North, 300 Level, Exhibit Hall C-E

Description
George Nikoulis1 Joseph Kioseoglou1

1, Aristotle Univ of Thessaloniki, Thessaloniki, , Greece

With the most powerful tool of a software containing a powerful command-line interface, any nanoparticle is possible. The software is capable of creating atomistic models of nanostructures by receiving common input files of pristine crystal structures. By using the command line the user can manipulate and create any possible nanoparticle which afterwards can be exported in any format. In order to implement a fast and easy to control computational tool, C++, Win32API, Assembly and OpenGL are used, providing the freedom to develop and design a user oriented software package dedicated to nanoparticles.
The software has the most common nanoparticle forms ready to be used with adjustable planes with the press of a button. An example of that is a cubic structure with all {100}, {110}, {111} families. Every family plane can easily be translated parallel to the <100>, <110>, <111> directions, each family individually, by pressing the proper buttons. This way any possible combination of those planes can be formed. Other shapes, like the rod-like, a typical sphere and any type of nanowires with adjustable parameters are possible.
The command line is capable of creating all of the above options with countless more possibilities. Obviously, the aim of creating those nanoparticle forms, described above, is to make them easier to use considering they are the most common ones. The command line is fully programmable, meaning we can create and add any user-requested command in a form of update. The list of commands includes among others:
●Plane(int h, int k, int l, int A)
Cuts the crystal along the (hkl) plane with “A” (Angstrom) distance from the center.
●Vector(int h, int k, int l, int A)
Cuts the crystal along the plane which is perpendicular to the [hkl] vector with “A” distance from the center.
●Super Cell(int a, int b, int c)
Multiplies the content of the input file a,b,c times along the tree primitive vectors respectively.
Some examples that we have created are: cuboctahedron1, rhombic dodecahedron2, rod-like3, cube4, nanowires5 as well as a variety of very specific shapes6.
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3. S. J. Kim, P. Lei, K. Zhang, C. Zhou, G. W. Graham, and X. Pan, Chemistry of Materials 29 (5), 2016, (2017)
4. J. Zhao, E. Baibuz, J. Vernieres, P. Grammatikopoulos, V. Jansson, M. Nagel, S. Steinhauer, M. Sowwan, A. Kuronen, K. Nordlund, and F. Djurabekova, ACS Nano, 10(4), 4684(2016)
5. J. Kioseoglou, T. Pavloudis, T. Kehagias, P. Komninou, T. Karakostas, C.D. Latham, M.J. Rayson, P.R. Briddon, M. Eickhoff, Journal of Applied Physics, 118(3), 034301 (2015)
6. P. Grammatikopoulos, C. Cassidy, V. Singh and M. Sowwan Scientific Reports 4, 5779 (2014)

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