Reviewer #1: The manuscript will require substantial editing in order to bring the quality of the presentation to an acceptable level. The authors employ the PW91 GGA functional for their calculations, but for thiophene on metal surfaces long-range dispersion forces may be relevant (especially for adsorption on gold) and I would suggest that the authors will repeat the calculations using dispersion force corrections methods or non-local functionals as in ref [13] ([13] M. Callsen, N. Atodiresei, V. Caciuc, S. Blugel, Phys. Rev. B. 86 (2012) 1-11). I also think that using only three-layers slabs may be an issue here. Callsen et al used six-layers slab for their calculations.
回复此楼
SXTYB
+1/675
………………………… 