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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...
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