Reply to the ‘Comment on “Planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphenenanoribbons”’ by P. Karamanis, N. Otero and C. Pouchan, J. Mater. Chem. C, 2013, DOI: 10.1039/C3TC00922J

Abstract

We have replied to the comment about the stabilization of the singlet ground state and the sign of second hyperpolarizability for hydrogen- and metal-terminated graphene nanoribbons based on the calculated results of the open-shell singlet ground state. These new results again show the two opinions: i) that the (3,7)Be-AGNR has the largest static second hyperpolarizability and ii) that the tetra-coordinate carbons of M-GNRs make an important contribution toward enhancing the hyperpolarizabilities inferred from the original calculations based on the closed-shell singlet ground state, in spite of different values obtained from two methods of different levels.