Exploring the Structural, Electronic, and Chemical Bonding Properties of Ge ₃ C ₃ – and Ge ₃ C ₄ – Clusters via Theoretical Calculations

High Resolution Image Download MS PowerPoint Slide We report a quantum chemical theoretical study on the structural, electronic, and chemical bonding properties of Ge 3 C 3 –/0 and Ge 3 C 4 –/0 clusters. We find that Ge 3 C 3 – and Ge 3 C 4 – contain one CCC and one CCCC unit, with one C terminal bonding with a Ge atom and another C terminal interacting with two additional Ge atoms forming a Ge 2 C three-membered ring, respectively. Ge 3 C 3 has a GeC 3 trigonal pyramidal and two Ge 2 C 2 tetrahedral units. Ge 3 C 4 possesses a hexagonal pyramidal structure containing a Ge 2 C 4 six-membered ring. The vertical detachment energies (VDEs) are predicted to be 2.10 eV for Ge 3 C 3 – and 2.40 eV for Ge 3 C 4 – at the CCSD(T) level, and the theoretical photoelectron spectra are simulated. Adaptive natural density partitioning (AdNDP) analyses indicate that the top C atom of the CCC unit in Ge 3 C 3 – bonds with a Ge atom via a Ge–C σ bond, while another C terminal interacts with two Ge atoms via a 3c-2e σ bond, and there are two 6c-2e π bonds and one 6c-1e π bond delocalizing all atoms. The CCCC unit in Ge 3 C 4 – bonds with the top Ge atom forming a Ge–C σ bond, two 5c-2e π bonds, and one 5c-1e π bond, with another two Ge atoms resulting in one Ge–C σ bond and one 3c-2e π bond.