TY - JOUR
T1 - Carbon sp chains in graphene nanoholes
AU - Castelli, Ivano Eligio
AU - Ferri, Nicola
AU - Onida, Giovanni
AU - Manini, Nicola
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
U2 - 10.1088/0953-8984/24/10/104019
DO - 10.1088/0953-8984/24/10/104019
M3 - Journal article
SN - 0953-8984
VL - 24
SP - 104019
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 10
ER -