Hydrogenated small fullerenes (Cn, n<60) are of interest as potential astrochemical species, and as intermediates in hydrogen catalysed fullerene growth. However computational identification of key stable species is difficult due to the vast combinatorial space of structures. In this study we explore routes to predict stable hydrogenated small fullerenes. We show that neither local fullerene geometry nor local electronic structure analysis are able to correctly predict subsequent low energy hydrogenation sites, and indeed sequential stable addition searches also sometimes fail to identify most stable hydrogenated fullerene isomers. Of the empirical and semi-empirical methods tested, GFN2-xTB consistently gives highly accurate energy correlation (r>0.99) to full DFT-LDA calculations at a fraction of the computational cost. This allows identification of the most stable hydrogenated fullerenes up to 4H for four fullerenes, namely two isomers of C28 and C40, via “brute force” systematic testing of all symmetry inequivalent combinations. The approach shows promise for wider systematic studies of smaller hydrogenated fullerenes.

Lanthanide ion doped upconversion nanoparticles (UCNPs) that can convert low-energy infrared photons into high-energy visible and ultraviolet photons, are becoming highly sought-after for advanced biomedical and biophotonics applications. Their unique luminescent properties enable UCNPs to be applied for diagnosis, including biolabeling, biosensing, bioimaging and multiple imaging modality, as well as therapeutic treatments including photothermal and photodynamic therapy, bio-reductive chemotherapy and drug delivery. For the employment of the inorganic nanomaterials into biological environment, it is critical to bridge the gap in between nanoparticles and biomolecules via surface modifications and subsequent functionalisation. This work reviews the various ways to surface modify and functionalise UCNPs so as to impart different functional molecular groups to the UCNPs surfaces for a board range of applications in biomedical areas. We discussed commonly used base functionalities, including –COOH, -NH2 and –SH, that are typically imparted to UCNP surfaces so as to provide further functional capacity.

Laser-induced functionalisation using excimer laser irradiation has been widely applied to transparent conductive oxide films. However, exploring suitable irradiation conditions is time-consuming and cost-ineffective as there are numerous routine film fabrication and analytical processes. Thus, we herein explored a real-time technique to monitor the laser-induced functionalisation of transparent conductive oxide films. We developed two types of monitoring apparatus, electrical and optical, and applied them to magnetron-sputtered Sn-doped In2O3 films grown on glass substrates and hydrogen-doped In2O3 films on glass or plastic substrates using a picosecond Nd:YAG pulsed laser. Both techniques could monitor the functionalisation from a change in properties of the films on glass substrates by laser irradiation, but electrical measurement was unsuitable for plastic samples because of a laser-induced degradation of the underlying plastic substrate, which harmed proper electrical contact. Instead, we demonstrated that the optical properties in the near-infrared region were suitable for the monitoring and the changes in the optical properties were visually detected in real-time by using a near-infrared camera.