A theoretical study of the first-row transition metal doped germanium clusters Ge14M
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https://doi.org/10.54939/1859-1043.j.mst.87.2023.50-58Keywords:
Doped germanium clusters; Density functional theory; Binding energy; Embedded energy.Abstract
Geometry, stability, electronic structure, and magnetic properties of Ge14M clusters with M being a 3d transition metal atom, from Sc to Zn, were studied using density functional theory (DFT) calculations at B3PW91/6-311+G(d) level. The obtained results found that Ge14M clusters preferentially exist in its lowest possible spin state, except for M being Fe and Cr. The thermodynamic stability of the structures has been evaluated through the average binding and embedded energies. Ge14Ti and Ge14V clusters are considered to be the most stable in the Ge14M series (M = Sc - Zn) with the geometry of the C2 point group where M is located in the center of the Ge12 hexagonal prism along with two Ge-atoms capping on two Ge6 faces. In this series Ge14M clusters, only Ge14Fe cluster is stable at the high spin state, with a magnetic moment of 2mB.
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