Dresden 2026 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 46: Poster II
CPP 46.30: Poster
Thursday, March 12, 2026, 09:30–11:30, P5
Structural influences on nonlinear optical activity in the heterocubane family — •Alexander Kapp and Simone Sanna — alexander.kapp@pysik.uni-giessen.de
Recent progress in the study of molecular clusters with extreme nonlinear optical response has highlighted their potential for coherent broadband light generation. To extend the library of suitable candidate materials, we investigate the linear and nonlinear optical properties of a family of heterocubanes with the general formula [(RM)4Pn4], where M= C, Si, Ge, Sn, Pn= N, P, As, Sb, Bi, and R= H, Me, Ph. Using ab initio density functional theory, we analyze their structural and electronic characteristics, including optimized geometries, symmetry features, band gaps on different theoretical levels and shape of the HOMO–LUMO orbitals. Both the linear and the nonlinear (SHG) optical responses of all systems are computed using the Yambo code. Clear trends emerge that link the optical activity to the choice of pnictogen, tetrel, and substituent. These findings help identify promising candidates for nonlinear optical applications and contribute to a deeper understanding of structure–property relations in heterocubane materials.
Keywords: heterocubane; density functional theory; second harmonic generation; linear response