Molecular assembly pattern as well as their plane of projection on the surface may vary depending on the substrate. Ferrocene (Fc) and its analogues can be useful in studying Au (111) and Ag (111) surfaces since the adsorption geometry has yet to be resolved for the most favoured surface facet. In particular, previous studies disclosed that ferrocene adsorbed perpendicularly on less stable Ag (100) and Ag (110), which do not agree with other studies 9 that reveal parallel Fc molecular orientation on Ag (100) surface. A recent study on the Ag (111) surface disclosed the spintronic properties; 10 however, the adsorption geometry of Fc on Ag (111) remains unleashed so far. Additionally, prior literature indicated that Fc and its derivatives adsorbed associatively on Ag (100) and Au (111) which is different from an earlier study pointing dissociative adsorption on Au (111) surface. To the best of our knowledge, information on adsorption geometry and adsorption-induced changes in electronic properties of the Fc/Au (111) system is rare, although we noted that Fc functionalized alkanethiols interact at a tilted geometry in an earlier study. Other related studies provide contradictory information. For example, adsorption studies of Fc on Cu (100) and Cu (111) provided information on the conformer stability; however, the same study indicated that both flat and vertical orientation remains on Cu surfaces from the scanning tunnelling microscope (STM) image, whereas the modelling did not provide sufficient information for staggered Fc/Cu(111). As a result, the current study focuses on investigating the potential adsorption configurations of Fc conformers on various surfaces.