We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
The effects of external electric field: creating non-zero first hyperpolarizability for centrosymmetric benzene and strongly enhancing first hyperpolarizability for non-centrosymmetric edge-modified graphene ribbon HN-(3,3)ZGNR-NO.
- Authors
Bai, Yang; Zhou, Zhong-Jun; Wang, Jia-Jun; Li, Ying; Wu, Di; Chen, Wei; Li, Zhi-Ru; Sun, Chia-Chung
- Abstract
How to generate a non-zero first hyperpolarizability for a centrosymmetric molecule is a challenging question. In this paper, an external (pump) electric field is used to make a centrosymmetric benzene molecule generate a non-zero value of the electric field induced first hyperpolarizability (β). This comes from the centrosymmetry breaking of electron cloud. Two interesting rules are exhibited. (1) β is anisotropic for different directional fields ( F, i = X, Y, Z). (2) The field dependence of β is a non-monotonic function, and an optimum external electric field causes the maximum value of β. The largest first hyperpolarizability β reaches the considerable level of 3.9 × 10 a.u. under F = 330 × 10 a.u. for benzene. The external electric field effects on non-centrosymmetric edge-modified graphene ribbon HN-(3,3)ZGNR-NO was also studied in this work. The first hyperpolarizability reaches as much as 2.1 × 10 a.u. under F = 600 × 10 a.u. for HN-(3,3)ZGNR-NO. We show that the external electric field can not only create a non-zero first hyperpolarizability for centrosymmetric molecule, but also remarkably enhance the first hyperpolarizability for a non-centrosymmetric molecule.
- Subjects
GRAPHENE; SYMMETRY (Physics); BENZENE; RIBBONS; ELECTRIC fields; ELECTRON cloud effect
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 9, p3983
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-013-1934-5