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Exploring the Structural, Electronic, and Chemical Bonding Properties of Ge3C3– and Ge3C4– Clusters via Theoretical Calculations

Year: 2026

Type: article

Abstract: We report a quantum chemical theoretical study on the structural, electronic, and chemical bonding properties of Ge3C3–/0 and Ge3C4–/0 clusters. We find that Ge3C3– and Ge3C4– 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 Ge2C three-membered ring, respectively. Ge3C3 has a GeC3 trigonal pyramidal and two Ge2C2 tetrahedral units. Ge3C4 possesses a hexagonal pyramidal structure containing a Ge2C4 six-membered ring. The vertical detachment energies (VDEs) are predicted to be 2.10 eV for Ge3C3– and 2.40 eV for Ge3C4– 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 Ge3C3– 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 Ge3C4– 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.

Source: ACS Omega

DOI: 10.1021/acsomega.6c03220

Authors: Li-Juan Zhao, Rongbo Zhao

Institution: Shandong Institute of Petroleum and Chemical Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,935

Funders: National Natural Science Foundation of China, Natural Science Foundation of Shandong Province, Taishan Scholar Project of Shandong Province