DOE OSTI · 2006894
Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO
Abstract
The interactions between Hf and CO are studied using multi-reference, couple cluster, and density functional theory. Calculations suggest that B3LYP is suitable for representing both molecular and solid-state models of Hf-CO interactions.
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Ariyarathna, Isuru R., Cho, Yeongsu, Duan, Chenru, Kulik, Heather J.. 2023-10-11. Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO. https://doi.org/10.1039/d3cp03550f
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