Carbon sp chains in graphene nanoholes

Ivano E Castelli, Nicola Ferri, Giovanni Onida, Nicola Manini
2012 Journal of Physics: Condensed Matter  
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.
doi:10.1088/0953-8984/24/10/104019 pmid:22353751 fatcat:vugwisfmjvcjtmsozm4i62gocm