Abstract

We propose a new class of carbon allotropes obtained by combining linear sp carbon chains with sp³ bulk carbon.The structure of these crystalline carbon allotropes consists of sp chains inserted in cylindrical cavities periodically arranged in hexagonal diamond (lonsdaleite).We carry out a detailed computational analysis of the structural, electronic, and vibrational properties of a simple form in this class: a single C₆ strand embedded in a nm-sized cavity.We obtain a metallic allotrope exhibiting characteristic high-frequency vibrations associated with the sp chains stretching modes, and characterized by long-time room-temperature stability.In addition, we suggest how numerous similar allotropes could be constructed within this class, that we call zayedene, all characterized by comparable metallicity and high-frequency vibrations.

Keywords: carbon allotropes; hexagonal diamond; nanocavities; nanotechnologies; sp-chains

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Delodovici, F.; Choi, D. S.; Al Fahim, M.; Burchfield, L. A.; Manini, N. Beilstein Arch. 2019, 201967. doi:10.3762/bxiv.2019.67.v1

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