• 文献标题:   Comment on "Planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons" by G.-L. Chai, C.-S. Lin and W.-D. Cheng, J. Mater. Chem., 2012, 22, 11303
  • 文献类型:   Editorial Material
  • 作  者:   KARAMANIS P, OTERO N, POUCHAN C
  • 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:   Univ Pau Pays Adour
  • 被引频次:   9
  • DOI:   10.1039/c3tc00922j
  • 出版年:   2013

▎ 摘  要

A discussion about the negative sign of the sizable static second hyperpolarizability of a short zigzag graphene ribbon (C60H20) reported in G.-L. Chai, C.-S. Lina and W.-D. Cheng, J. Mater. Chem., 2012, 22, 11303 is presented. As shown, the closed-shell singlet configuration of the specific ribbon as described by approximate methods as the HF and DFT causes serious side effects on the computations of electric response properties such as the dipole polarizabilities and the second hyperpolarizability.