title: Carbon sp chains in graphene nanoholes.
abstract: Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab initio study of such carbon-only materials, by computing their structure and stability, as well as their electronic, vibrational and magnetic properties. We adopt a fair compromise of microscopic realism with a certain level of idealization in the model configurations, and predict a number of properties susceptible to comparison with experiment.
authors.affiliation: Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
authors.forename: Ivano E
authors.initials: IE
authors.lastname: Castelli
authors.forename: Nicola
authors.initials: N
authors.lastname: Ferri
authors.forename: Giovanni
authors.initials: G
authors.lastname: Onida
authors.forename: Nicola
authors.initials: N
authors.lastname: Manini