Carbon sp chains in graphene nanoholes
arXiv:1109.6591 · doi:10.1088/0953-8984/24/10/104019
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.
34 pages, 27 figures
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