Geodesic
Measurement of atomic clusters integral characteristics in computer simulation
Matematičeskoe modelirovanie, Tome 24 (2012) no. 3, pp. 97-112

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The numerical method is proposed for measurement in computer simulations integral characteristics of atomic clusters. It is assumed that characteristic has the form of an integral of arbitrary function over the cluster volume. As an example the method for shape measurement based on the global features of an object, namely, its geometrical moments is described. For equilibrium atomic clusters with interparticle interaction described by Lennard–Jones potential general trends in their form variation with number of particles in cluster are studied. It is shown that the proposed method for such clusters correctly reproduces the size oscillations and the sequence of magic numbers.
Keywords: computer simulation, atomic cluster, moment-of-inertia tensor, nanophysics. 
@article{MM_2012_24_3_a7,
     author = {A. I. Kul'ment'ev},
     title = {Measurement of atomic clusters integral characteristics in computer simulation},
     journal = {Matemati\v{c}eskoe modelirovanie},
     pages = {97--112},
     publisher = {mathdoc},
     volume = {24},
     number = {3},
     year = {2012},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/MM_2012_24_3_a7/}
}
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A. I. Kul'ment'ev. Measurement of atomic clusters integral characteristics in computer simulation. Matematičeskoe modelirovanie, Tome 24 (2012) no. 3, pp. 97-112. http://geodesic.mathdoc.fr/item/MM_2012_24_3_a7/