The first (β) and second (γ) hyperpolarizabilities of BC5 clusters were investigated through the PM6, PM3, and MNDO-d semiempirical Hamiltonians. The I5 superhard diamondlike real structure were investigated. In this way, the stability analysis of the BC5 clusters was performed. Moreover, insights into the nonlinear mechanisms were obtained via Resonating Valence Bond (RVB) theory. The semiempirical methodology was evaluated in relation to the β and γ hyperpolarizabilities by considering fully characterized nonlinear organic molecules reported in the literature. The high values of the dynamic β and γ hyperpolarizabilities exhibited by the BC5 phases demonstrate that these clusters present potential applications as nonlinear optical media.
phases that are pointed out in literature as likely candidates of the BC
m2, Imm2, P3m1, and P
Keywords:
BC5 superhard diamondlike; nonlinear optical properties; TDHF method; CPHF technique; semiempirical calculations
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