Prediction of azulene-based nanographene-like materials

Azulene-based nanographene-like materials are predicted and studied to reveal the molecular properties of these new materials. C48H18/(G-48), C68H22/(G-68), and C88H26/(G-88) nanographenes and their isomers based on azulene molecule (azulphene) as A-48, A-68, and A-88 were studied to infer general p...

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Veröffentlicht in:	Diamond and related materials 2021-02, Vol.112, p.108235, Article 108235
Hauptverfasser:	Costa, Alexandre, López-Castillo, Alejandro
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption Aromaticity Azulene Bond stress Carbon nanotubes Chemical equilibrium Density functional theory Electric dipoles Electron density Graphene Isomers Predictions Stone–Wales defects UV–Vis spectroscopy Vibrational spectroscopy
Online-Zugang:	Volltext
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