Abstract
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.
Highlights
Boron has made a significant impact in our lives through its often unrecognized use in fertilizers, fungicides, soaps, detergents, and heat-resistant glassware [1]
In this paper, we have developed a mathematical model of the dynamics of molecular structures arising from an approach using B42 molecules
The results show that the adhesion energy for all five of these new allotropes is positive since all of these systems are stable; these structures can be synthesized in experiments
Summary
Boron has made a significant impact in our lives through its often unrecognized use in fertilizers, fungicides, soaps, detergents, and heat-resistant glassware [1]. It should be noted that 2D materials or graphene analogs stand out among other materials for their unique properties, namely their excellent physical, chemical, optical, and biological qualities due to their uniform shape, high surface to volume ratio, and surface charge [4] These properties are necessary for use in various fields, including medicine [5,6,7], electronics [8,9], mechanics and materials [10], thermoelectricity [11], and others. In reference [16], the thermal properties of hybrid nanosheets from boron graphene nitride with various states were studied by the molecular dynamics method. The analysis performed in reference [20] shows the importance of understanding the influence of a tunable electronic structure on the mechanical response of materials made of carbon and boron nitride. The possibility of using boron and its compounds for use in hydrogen production and storage systems, in lithium-ion batteries, supercapacitors, and thermal elements is discussed in reference [29]
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