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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 26(24), p. 16011-16020, 2022
DOI: 10.1039/d2cp01614a
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Low-energy configurations of Pt<sub>6</sub>Cu<sub>6</sub> clusters and their physical–chemical characterization: a high-accuracy DFT study
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Abstract
A methodology to obtain low-energy isomers is presented and probed with PtCu systems, and their structural, electronic, magnetic, anisotropy and thermal-vibrational properties are studied in depth.