The functionality of molecule-metal interfaces can be tuned by controlling their adsorption energies . Here, by using the van der Waals (vdW) inclusive density-functional theory calculations, we lead to a few peculiar findings that could be used in molecular-scale materials design: (1) The decorated-Cu(531) stepped surface is a highly sensitive surface to energetically separate serine enantiomers ; and (2) the physically bound (precursor) state for aromatics on Pt(111) can be prominently stabilized and long-lived, making it potentially useful in molecular switches . Remarkably, such molecular switch has recently been fabricated in experiments , which demonstrates the validity and predictive power of our method.
 W. Liu, et al. Acc. Chem. Res. 47 (2014) 3369.
 Y. Wang, et al. J. Am. Chem. Soc. 139 (2017) 8167.
 W. Liu, et al. Nature Commun. 4 (2013) 2569.
 V. Schendel, et al., Nano Lett. 16 (2016) 93.