Meta-GGA functionals SCAN and SCAN+rVV10 support weak chemisorption of thiophene on Cu via non-local dispersion forces, while PBE and TM indicate physisorption; SCAN+rVV10 overestimates energies by 16% due to excess hybridization.
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Revealing the role of van der Waals interactions in thiophene adsorption on copper surfaces
Meta-GGA functionals SCAN and SCAN+rVV10 support weak chemisorption of thiophene on Cu via non-local dispersion forces, while PBE and TM indicate physisorption; SCAN+rVV10 overestimates energies by 16% due to excess hybridization.