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Главная » Статьи » Silicon » 2008

Computer Investigation of the Structure of Si73 Clusters
Computer Investigation of the Structure of Si73 Clusters Surrounded by Hydrogen

Glass Physics and Chemistry, 2008, Vol. 34, No. 2, pp. 173–181. © Pleiades Publishing, Ltd., 2008. Original Russian Text © A.E. Galashev, I.A. Izmodenov, 2008, published in Fizika i Khimiya Stekla.

A. E. Galashev and I. A. Izmodenov

Abstract—The stabilization of the structure of Si73 clusters that are surrounded by 60 hydrogen atoms and subjected to seventeenfold stepwise heating from 35 to 1560 K (in steps of ~90 K) is investigated using the molecular dynamics method. The analysis is performed for clusters of three types, i.e., a particle assembled from an
icosahedron and a fullerene, a nanocrystal, and a particle with a random atomic packing. In all cases, an increase in the temperature in the course of heating is accompanied by evaporation of a Si atom from the clusters and an increase in the size of silicon particles. The temperature of detachment of Si atoms from clusters is lowest for the cluster with a random atomic packing and highest for the nanocrystal. The nanoassembled particle has the most stable number (close to four) of Si–Si bonds per atom over the entire temperature range 35?T?1560 K. For each type of Si73 clusters, the mean length of the Si–Si bond decreases with an increase in the temperature. According to the radial distribution functions, the Si73 clusters have different structures even at the temperature
T= 1560 K. The distributions of bond angles reflect the presence of fourfold symmetry elements in the nanoassembled cluster and the nanocrystal. The relative depth of "penetration” of hydrogen atoms into the cluster is largest for the nanocrystal and smallest for the nanoassembled nanoparticle. The largest number of hydrogen
atoms is "adsorbed” on the particle with a random atomic packing.

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