Photo from wikipedia
Although the static first hyperpolarizability $$\beta$$β of graphene and chiral carbon nanotubes (CNTs) vanishes by symmetry, that is no longer true for frequency-dependent fields in which case there is a… Click to show full abstract
Although the static first hyperpolarizability $$\beta$$β of graphene and chiral carbon nanotubes (CNTs) vanishes by symmetry, that is no longer true for frequency-dependent fields in which case there is a unique nonzero component. We evaluate that component for the dc-Pockels effect and second harmonic generation of several CNTs by means of the coupled perturbed Kohn–Sham method with the CAM-B3LYP functional as implemented in the CRYSTAL code. Both electronic and vibrational contributions are considered. Of particular interest is the frequency dependence in the region below the first resonance. Our results for the role of band gap, type of chirality, CNT radius and effect of orbital relaxation are analyzed using the conventional sum-over-states formulation in conjunction with the calculated band structure and density of states.
Journal Title: Theoretical Chemistry Accounts
Year Published: 2018
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!