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Atomic Simulations of (8,0)CNT-Graphene by SCC-DFTB Algorithm
Self-consistent density functional tight binding (SCC-DFTB) approaches were used to study optimized structures, energy, differential charge density, and Mülliken populations for the (8,0) carbon nanotubes (CNTs) connected to the graphene having different topology defects. Based on the calculations,...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9027127/ https://www.ncbi.nlm.nih.gov/pubmed/35458069 http://dx.doi.org/10.3390/nano12081361 |