Thermal stability and electronic properties of boron nitride nanoflakes
Nowadays, boron nitride has attracted a great deal of attention due to its physical (chemical) properties, facile synthesis, and experimental characterization, indicating great potential for industrial application. Based on this, we develop here a theoretical study on boron nitride nanoflakes built-...
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| Veröffentlicht in: | Journal of molecular modeling 2020-04, Vol.26 (5), p.100-100, Article 100 |
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| creator | Viana, G. E. D. Silva, A. M. Barros, F. U. da C. da Silva, F. J. A. M. Caetano, E. W. S. Melo, J. J. S. Macedo-Filho, A. |
| description | Nowadays, boron nitride has attracted a great deal of attention due to its physical (chemical) properties, facile synthesis, and experimental characterization, indicating great potential for industrial application. Based on this, we develop here a theoretical study on boron nitride nanoflakes built-up from hexagonal boron nitride nanosheets exhibiting hexagonal, rectangular, and triangular shapes. In order to investigate geometry effects such as those due to the presence of armchair and zigzag edges and distinct shapes, we analyzed their properties from both classical and quantum viewpoints. Using classical molecular dynamics calculations, we show that the nanosheets preserve their structural stability at high temperatures, while DFT calculations demonstrate HOMO–LUMO energy gap variation within the theoretical energy gaps of h-BN in bulk and 2D crystals. Besides that, we have also found that boron nitride nanoflakes structures have spatially symmetrical spin densities. |
| doi_str_mv | 10.1007/s00894-020-4321-z |
| format | Article |
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E. D. ; Silva, A. M. ; Barros, F. U. da C. ; da Silva, F. J. A. M. ; Caetano, E. W. S. ; Melo, J. J. S. ; Macedo-Filho, A.</creator><creatorcontrib>Viana, G. E. D. ; Silva, A. M. ; Barros, F. U. da C. ; da Silva, F. J. A. M. ; Caetano, E. W. S. ; Melo, J. J. S. ; Macedo-Filho, A.</creatorcontrib><description>Nowadays, boron nitride has attracted a great deal of attention due to its physical (chemical) properties, facile synthesis, and experimental characterization, indicating great potential for industrial application. Based on this, we develop here a theoretical study on boron nitride nanoflakes built-up from hexagonal boron nitride nanosheets exhibiting hexagonal, rectangular, and triangular shapes. In order to investigate geometry effects such as those due to the presence of armchair and zigzag edges and distinct shapes, we analyzed their properties from both classical and quantum viewpoints. Using classical molecular dynamics calculations, we show that the nanosheets preserve their structural stability at high temperatures, while DFT calculations demonstrate HOMO–LUMO energy gap variation within the theoretical energy gaps of h-BN in bulk and 2D crystals. 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E. D.</creatorcontrib><creatorcontrib>Silva, A. M.</creatorcontrib><creatorcontrib>Barros, F. U. da C.</creatorcontrib><creatorcontrib>da Silva, F. J. A. M.</creatorcontrib><creatorcontrib>Caetano, E. W. S.</creatorcontrib><creatorcontrib>Melo, J. J. S.</creatorcontrib><creatorcontrib>Macedo-Filho, A.</creatorcontrib><title>Thermal stability and electronic properties of boron nitride nanoflakes</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Nowadays, boron nitride has attracted a great deal of attention due to its physical (chemical) properties, facile synthesis, and experimental characterization, indicating great potential for industrial application. Based on this, we develop here a theoretical study on boron nitride nanoflakes built-up from hexagonal boron nitride nanosheets exhibiting hexagonal, rectangular, and triangular shapes. In order to investigate geometry effects such as those due to the presence of armchair and zigzag edges and distinct shapes, we analyzed their properties from both classical and quantum viewpoints. Using classical molecular dynamics calculations, we show that the nanosheets preserve their structural stability at high temperatures, while DFT calculations demonstrate HOMO–LUMO energy gap variation within the theoretical energy gaps of h-BN in bulk and 2D crystals. 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E. D.</creatorcontrib><creatorcontrib>Silva, A. M.</creatorcontrib><creatorcontrib>Barros, F. U. da C.</creatorcontrib><creatorcontrib>da Silva, F. J. A. M.</creatorcontrib><creatorcontrib>Caetano, E. W. S.</creatorcontrib><creatorcontrib>Melo, J. J. S.</creatorcontrib><creatorcontrib>Macedo-Filho, A.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Viana, G. E. D.</au><au>Silva, A. M.</au><au>Barros, F. U. da C.</au><au>da Silva, F. J. A. M.</au><au>Caetano, E. W. S.</au><au>Melo, J. J. 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| subjects | Boron Boron nitride Characterization and Evaluation of Materials Chemical synthesis Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Crystal structure Dynamic stability Electronic properties Energy gap Industrial applications Mathematical analysis Molecular dynamics Molecular Medicine Molecular orbitals Nanostructure Original Paper Silicones Structural stability Theoretical and Computational Chemistry Thermal stability |
| title | Thermal stability and electronic properties of boron nitride nanoflakes |
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