Chemical Physics Letters, Vol.595, 220-225, 2014
Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains
The relationships between open-shell characters (y) and second hyperpolarizabilities (gamma) of hexagonal graphene nanoflakes including boron nitride domains (BN-HGNFs) are investigated using the long-range corrected spin-unrestricted density functional theory method. The y values are found to alternately decrease and increase with the BN-domain size in a similar manner to the antidot-size dependence of y in antidot HGNFs. It turns out that the variation of y significantly affects their gamma values in accordance with the y-gamma correlation: the largest gamma of the intermediate open-shell BN-HGNFs is about 3.5 times as large as that of the closed-shell analog. (C) 2014 Elsevier B.V. All rights reserved.