Method for Measurement of the Nanocluster Form Within Atomistic Computer Simulation

Authors A.I. Kul’ment’ev1, O.P. Kul’ment’eva2

1 Institute of Applied Physics National Academy of Sciences of Ukraine, Petropavlovskaya Str, 58, 40030, Sumy, Ukraine

2 Sumy State University, Rimsky-Korsakov Str., 2, 40007, Sumy, Ukraine

Issue Volume 1, Year 2009, Number 3
Dates Received 05.10.2009, in final form 27.11.2009
Citation English version is not accessible
PACS Number(s) 83.10.Rs, 87.15. A –
Keywords Computer simulation (2) , Reactor material science, Nanophysics, Space-time levels, Nanocluster (4) , Moment-of-inertia tensor.
Numerical technique for measurement the form of local atomic formation with well-defined exterior boundary was presented. Algorithms were analyzed, necessary software was developed and tested for the model clusters. For the series of equilibrium clusters with Lennard-Jones interparticle interactions the form of clusters was measured. It was shown that for such clusters within the framework of proposed method both the oscillations of size-dependent properties and sequence of magic numbers are correctly reproduced.

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