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The Dynamic State of a Pseudo-Crystalline Structure of B42 Molecules

1
Regional Scientific and Educational Mathematical Center, Tomsk State University, Lenin ave 36, 634050 Tomsk, Russia
2
Departamenf of mechanics, Tomsk State University, Lenin ave 36, 634050 Tomsk, Russia
*
Author to whom correspondence should be addressed.
Crystals 2020, 10(6), 510; https://doi.org/10.3390/cryst10060510
Received: 8 May 2020 / Revised: 11 June 2020 / Accepted: 12 June 2020 / Published: 15 June 2020
(This article belongs to the Section Inorganic Crystalline Materials)
In this paper, we have developed a mathematical model of the dynamics of molecular structures arising from an approach using B42 molecules. The model is based on equations that determine the motion of the centers of mass of the molecules in question, and equations for the projections of the moments of quantities of motion of these particles on the axes associated with them. The thermal motions of boron atoms within each individual molecule are calculated using a bond-ordered potential. The intermolecular interactions of atoms have a potential that appears to coincide with that of free atoms. However, the interaction parameters differ. The obtained columns of molecular disks for B42 are stable structures. We determine the characteristic vibration amplitudes and rotation frequency of the molecules in question. View Full-Text
Keywords: molecular dynamics; crystals; nanomaterials molecular dynamics; crystals; nanomaterials
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Bubenchikov, A.; Bubenchikov, M.; Mamontov, D. The Dynamic State of a Pseudo-Crystalline Structure of B42 Molecules. Crystals 2020, 10, 510.

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