title: Cubic C8 : An Observable Allotrope of Carbon?
abstract: Ab initio and DFT calculations are used to investigate the structure, electronic properties, spectra and reactivity of cubic C8 , which is predicted to be aromatic according to Hirsch's rule. Although highly strained and with a small amount of diradical character, the carbon cube represents a surprisingly deep minimum and should therefore be observable as an isolated molecule. It is, however, predicted to be very reactive, both with itself and triplet oxygen. Calculated IR, Raman, and UV/Vis spectra are provided to aid identification of cubic C8 should it be synthesized.
authors.affiliation: Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen (Germany).
authors.forename: Dmitry
authors.initials: D
authors.lastname: Sharapa
authors.affiliation: Lehrstuhl für Organische Chemie II, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen (Germany).
authors.forename: Andreas
authors.initials: A
authors.lastname: Hirsch
authors.affiliation: Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen (Germany).|Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen (Germany).
authors.forename: Bernd
authors.initials: B
authors.lastname: Meyer
authors.affiliation: Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen (Germany). tim.clark@fau.de.|Centre for Molecular Design, University of Portsmouth, King Henry Building, Portsmouth PO1 2DY (UK). tim.clark@fau.de.
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
keywords: ab initio calculations; carbon allotropes; cubic C8; density functional calculations; superdense carbon