Table 1 The final adsorption energies, ΔEads, obtained by considering both bulk limit extrapolation and geometry relaxation

From: A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations

ΔEads (meV)

0-leg

2-leg

OBC

−101 ± 7

−106 ± 7

PBC

−100 ± 6

−109 ± 6

Back to article page