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Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal

We report the geometry, kinetic energy, and some optical properties of the 6,6,12-graphyne-based systems. We obtained the values of their binding energies and structural characteristics such as bond lengths and valence angles. Moreover, using nonorthogonal tight-binding molecular dynamics, we carrie...

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Detalles Bibliográficos
Autores principales:	Dolina, Ekaterina S., Kulyamin, Pavel A., Grekova, Anastasiya A., Kochaev, Alexey I., Maslov, Mikhail M., Katin, Konstantin P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10003780/ https://www.ncbi.nlm.nih.gov/pubmed/36903079 http://dx.doi.org/10.3390/ma16051964

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