Math Into Code

Project developed in 2018 by Omar Palacios-Álvarez and Alfredo Tlahuice-Flores.

In this work, DFT studies devoted to the adsorption of anti‐cancer cisplatin drug and one cationic tri‐icosahedral Au₃₇ cluster are addressed, which are aiming to explore the application of thiolate/phosphine protected gold clusters as carriers/detectors for cisplatin molecules. The Au₃₇ cluster is able to adsorb up to four cisplatin molecules, and the cisplatin₄/Au₃₇ complex holds a 1.71 eV adsorption energy value. Further atomic population analysis reveals that adsorbed cisplatin molecules bear major partial charges, attesting an asymmetric distribution of electrons into their bonds. Vibrational assignments of two enhanced IR and Raman signals (circa the 200‐fold boost) disclose the coupling of some normal modes of the cisplatin dimer with the Au₃₇ cluster, making this cluster able to detect small concentrations of cisplatin molecules.