Journal Articles Journal of Physical Chemistry C Year : 2022

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

Abstract

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.
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hal-03602355 , version 1 (08-07-2022)

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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⟩
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