Effect of Chemical Order in the Structural Stability and Physicochemical Properties of B12N12 Fullerenes
| Autor: | A. Escobedo-Morales, Diego Cortés-Arriagada, E. Chigo-Anota, A. Bautista-Hernández, Lorenzo Tepech-Carrillo, José Humberto Camacho-García |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Multidisciplinary
Fullerene Chemistry lcsh:R Charge density Infrared spectroscopy Carbon nanotubes and fullerenes lcsh:Medicine 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Homonuclear molecule Article 0104 chemical sciences Electric dipole moment Molecular dynamics Structural stability Chemical physics Computational methods Density functional theory lcsh:Q 0210 nano-technology lcsh:Science |
| Zdroj: | Scientific Reports, Vol 9, Iss 1, Pp 1-11 (2019) Scientific Reports |
| ISSN: | 2045-2322 |
| Popis: | The effect of chemical order in the structural and physicochemical properties of B12N12 [4,6]-fullerene (BNF) isomers was evaluated using density functional theory and molecular dynamic calculations. The feasibility to find stable BNF isomers with atomic arrangement other than the well-known octahedral Th-symmetry was explored. In this study, the number of homonuclear bonds in the modeled nanostructures was used as categorical parameter to describe and quantify the degree of structural order. The BNF without homonuclear bonds was identified as the most energetically favorable isomer. However, a variety of BNF arrays departing from Th-symmetry was determined as stable structures also. The calculated vibrational spectra suggest that isomers with chemical disorder can be identified by infrared spectroscopy. In general, formation of homonuclear bonds is possible meanwhile the entropy of the system increases, but at expense of cohesive energy. It is proposed that formation of phase-segregated regions stablishes an apparent limit to the number of homonuclear bonds in stable B12N12 fullerenes. It was found that formation of homonuclear bonds decreases substantially the chemical hardness of BNF isomers and generates zones with large charge density, which might act as reactive sites. Moreover, chemical disorder endows BNF isomers with a permanent electric dipole moment as large as 3.28 D. The obtained results suggest that by manipulating their chemical order, the interaction of BNF’s with other molecular entities can be controlled, making them potential candidates for drug delivery, catalysis and sensing. |
| Databáze: | OpenAIRE |
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