Adressing the nuclear and electronic structure of weakly bonded Interfaces
Weakly bonded systems composed by organic constituents are ubiquitous in nature and nowadays also in technological applications. In particular, the use of organic components interfaced with inorganic materials offers the possibility of enhancing the efficiency and versatility of devices. One aspect that hinders advances in this field is the lack of understanding about how the electronic and atomic degrees of freedom cooperate or compete to yield the desired interface properties. From a theoretical perspective, addressing these systems involves efforts in finding the relevant structural motifs, evaluating their dynamical evolution and evaluating the associated electronic properties. These tasks are especially challenging in these systems due to the large conformational space they can explore at finite temperatures, and the inherent anharmonicity of their intra and intermolecular interactions. In this talk, I will discuss our recent efforts to address the challenges mentioned above, based on density functional theory and ab initio molecular dynamics simulations. I will present strategies for conformational space sampling of organic/inorganic interfaces, techniques to include anharmonicity in vibrational fingerprints, and our recent methodological developments that allow the inclusion quantum nuclear effects in high-dimensional systems using path integral molecular dynamics.