According to the PDOS (Figures does not show a significant decrease, indicating weaker orbital hybridization between E-Fc and the Au(111) surface in this configuration. This weaker hybridization may be the primary reason for the difference in stability between the two adsorption configurations, highlighting the importance of hybridization between the Fe-C complex in Fc and the metal surface within this energy range. Additionally, the absence of H contributions to the -2.5 eV band highlights that these electronic states are localized within the Fe-C framework, emphasizing the critical role of Fe-C surface interactions. This hybridization and electron delocalization results in a more stabilized adsorption structure, consistent with the observed reduction in band intensity. By contrast, the DOS bands below -5 eV are dominated by carbon and hydrogen atoms. These states are primarily associated with the localized σ-bonding framework of the Cp rings, intrinsic to the molecular structure of ferrocene. Notably, this bonding character remains largely unaffected by adsorption on the Au(111) surface, reflecting the stability of these σ-states even during surface interactions. Collectively, these observations suggest that while the deeper σ-bonding states of the Cp rings remain intact, the higher-energy Fe and C orbitals are more actively involved in surface interactions.