n-Diamondynes: Expanding the family of carbon allotropes

A new family of carbon allotropes, called n-diamondynes, is proposed based on the insertion of acetylide units between the sp3-hybridized carbon atoms of diamond. We perform density-functional theory calculations in order to predict their structural, mechanical, vibrational and electronic properties...

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Veröffentlicht in:	Carbon (New York) 2018-09, Vol.136, p.337-344
Hauptverfasser:	Costa, Deyse G., Henrique, Fábio J.F.S., Oliveira, Felipe L., Capaz, Rodrigo B., Esteves, Pierre M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Allotropy Carbon Computer simulation Diamonds Electric properties Isotopes Mechanical properties Monte Carlo simulation Porous materials Vibration analysis
Online-Zugang:	Volltext
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