Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Nonlinear Optics

Kevin Eberheim (1) , Christof Dues (1) , Claudio Attaccalite (2, 3) , Marius Müller (1) , Sebastian Schwan (1) , Doreen Mollenhauer (1) , Sangam Chatterjee (1) , Simone Sanna (1)

1 JLU - Justus-Liebig-Universität Gießen = Justus Liebig University
2 CNRS - Centre National de la Recherche Scientifique
3 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille

The family of group 14 tetra-aryl tetrels with cemical formula X(C 6 H 5) 4 and X = C, Si, Ge, Sn, Pb is investigated both theoretically and experimentally. Calculations in the framework of the density functional theory are employed to model the structural, vibrational, electronic and optical properties of the clusters, both as single molecules and in their crystalline form.

Mots clés: tetra-aryl; tetra-phenyl; tetrels; DFT; Raman; SHG; crystals

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Kevin Eberheim, Christof Dues, Claudio Attaccalite, Marius Müller, Sebastian Schwan, et al.. Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Nonlinear Optics. Journal of Physical Chemistry C, 2022, 126 (7), pp.3713-3726. ⟨10.1021/acs.jpcc.1c10107⟩. ⟨hal-03602355⟩