• 文献标题:   Reply to the 'Comment on "Planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons"' by P. Karamanis, N. Otero and C. Pouchan, J. Mater. Chem. C, 2013, DOI: 10.1039/C3TC00922J
  • 文献类型:   Editorial Material
  • 作  者:   CHAI GL, LIN CS, CHENG WD
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF MATERIALS CHEMISTRY C
  • ISSN:   2050-7526 EI 2050-7534
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   1
  • DOI:   10.1039/c3tc30229f
  • 出版年:   2013

▎ 摘  要

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.