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.
Carbon sp chains in graphene nanoholes / I. E. Castelli, N. Ferri, G. Onida, N. Manini. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 24:10(2012), pp. 104019.104019.1-104019.104019.18. [10.1088/0953-8984/24/10/104019]
Carbon sp chains in graphene nanoholes
G. OnidaPenultimo
;N. ManiniUltimo
2012
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.Pubblicazioni consigliate
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