Abstract
Time-dependent density functional theory (TDDFT) was employed to study second-order nonlinear optical (NLO) properties of transition metal fullerene complexes with a face to face model. The results show that the ruthenium species possesses the larger second-order NLO response than that of the iron species. Chemical modifications of the fullerene by carbon–carbon bond scission can tune charge transfer character in these complexes, and increase the static first hyperpolarizability. The electronic structure analysis and TDDFT calculations show that the open-cage complex in the ruthenium species possesses low-lying and strong charge transfer transitions, and thus give the largest second-order NLO response.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
