Data di Pubblicazione:
2017
Citazione:
Bonding analyses of unconventional carbon allotropes / M. Esser, A.A. Esser, D.M. Proserpio, R. Dronskowski. - In: CARBON. - ISSN 0008-6223. - 121(2017), pp. 154-162. [10.1016/j.carbon.2017.05.062]
Abstract:
Utilizing first-principles electronic-structure calculations, we present the chemical-bonding analyses of hypothetical carbon allotropes based on tetrahedral structure motifs such as T-carbon, TY-carbon and T-graphene. While previous publications on these novel allotropes have dealt with ab initio phonon, band structure and DOS calculations, the focus of this work is the partitioning of the band-structure energy in terms of bonding, nonbonding and antibonding contributions. We re-evaluate the chance of making such allotropes by careful bond analyses and compare them to already known equivalents, namely diamond, graphene and the Buckminsterfullerene molecule. A synthetic route is proposed to a new compound, called TY-carbodiimide, that exhibits similar structure and bonding properties as TY-carbon.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Total-energy calculations; augmented-wave method; plane-wave; AB-initio; basis-set; solids; carbodiimides; chemistry; chop; C-60
Elenco autori:
M. Esser, A.A. Esser, D.M. Proserpio, R. Dronskowski
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