Abstract
Hafnia (HfO?) has recently become the focus of increased attention, in particular in biomedical applications such as cancer therapy and imaging. Due hafnium's high atomic number, hafnia nanoparticles (HfNPs) display increased absorption of X-rays and, as radiosensitizers, amplify the effects of radiation on tumor cells, as seen in a number of clinical trials. Intravenous use of HfNPs is challenging, however, as it requires target selectivity for their exclusive delivery to cancer cells. This can be achieved through surface functionalization of the NPs with ligands that bind to overexpressed cancer cell receptors. To introduce these, bifunctional adsorbates are needed, which attach to the nanoparticle surface at one end, while providing a reactive functional group for ligand attachment at the other. While surface modification of other metal oxides, such as titania, has been well studied, little is currently known of hafnia's surface structure and its modification. Knowledge of the adsorption strength, stability and availability of bifunctional adsorbates on the surface, essential information before functionalisation with a biomedical application in mind can begin, is currently absent. This project aims to fill that gap by investigating the adsorption of bifunctional adsorbates on hafnia by performing state-of-the-art quantum chemical calculations, providing the fundamental insights to develop an efficient functionalization for improved HfNP-based cancer therapy and imaging.
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