@article{LI2025, 
author = {ChengGang LI and HaiTao ZHAO and Hao TIAN and Da TENG and ZiGang SHEN},
title = {Geometric structures, stability and properties of Mg3Bnn0/- (n=1-8) clusters},
year = {2025},
journal = {Journal of Beijing University of Chemical Technology (Natural Science Edition)},
volume = {52},
number = {3},
pages = {55-64},
keywords = {Mg3Bn0/-( n=1-8) clusters, CALYPSO, geometric structures, properties},
url = {https://www.sciopen.com/article/10.13543/j.bhxbzr.2025.03.006},
doi = {10.13543/j.bhxbzr.2025.03.006},
abstract = {The geometric structures, stabilities and properties of Mg3Bn0/-(n=1-8) clusters have been systematically investigated using the particle swarm optimization structure prediction program (CALYPSO) combined with density functional theory. The lowest energy structures were obtained at the single-point CCSD(T)/aug-cc-pvdz level based on the geometries optimized at the B3LYP/6-311+G(d) level. Mg3B3- and Mg3B4- were found to adopt 2D planar structures, whereas all the other clusters had 3D structures. The neutral and anionic clusters possess similar structures in the case of n=3, 6, and 8. Subsequent calculations of the average binding energies, secondorder energy differences, and HOMO-LUMO gaps indicate that theMg3B6 and Mg3B7- clusters have the highest stability. The electronic properties of the clusters were further analyzed by calculating charge transfer and Wiberg bond orders. Based on the Multiwfn program, the photoelectron spectra, infrared spectra and Raman spectra were computationally simulated to facilitate their spectral characterization. Investigation of the thermodynamic properties showed that the heat capacity and entropy increase with increasing temperature and that the relationships between Cv(S) and T are approximately quadratic.}
}