Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 124, Issue 9, Pages 1775-1786Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b11801
Keywords
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Funding
- Robert Ramsay fund of The University of Alabama
- National Natural Science Foundation of China [U1930402]
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) under the DOE BES Catalysis Center Program from Pacific Northwest National Laboratory [KC0301050-47319]
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The geometries of the group 11 coinage metals (n = 2-20) were optimized to determine the lowest energy isomers for each cluster size, singlets for even numbers and doublets for odd numbers. For copper and silver, 2-D (planar) geometries were favored up to n = 6. For gold, 2D (planar) geometries were favored up to n = 13. Normalized clustering energies were plotted as a function of cluster size (n(-1/3), for n = 4-20) with various DFT functionals and the CCSD(T)-F12b method and were extrapolated to predict the bulk cohesive energy. In the case of copper and silver, there is excellent agreement between the cohesive energies predicted at the CCSD(T)-F12b level of theory and the experimental values. For gold, the CCSD(T)-F12b values needed to be corrected for spin-orbit relativistic effects to obtain good agreement with experiment. Electronic properties including the HOMO-LUMO gaps for the even clusters and the spin densities for the odd clusters were calculated. The lowest gap is predicted to occur for n = 16 where the HOMO and LUMO are very similar in shape.
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