title: Towards biocompatibility of RE2O3 nanocrystals - water and organic molecules chemisorbed on Gd2O3 and Y2O3 nanocrystals studied by quantum-chemical computations.
abstract: Nanocrystals of Gd2O3/Y2O3 and their interaction with water, formic acid, diethylene glycol (DEG), and tetramethoxy silane (TMOS) have been studied by quantum-chemical calculations at the B3LYP level using solvent-coated clusters of gadolinia and yttria. Adsorption energies, surface geometries, electronic structures, and excitation spectra were calculated. The results concerning adsorption strengths and superparamagnetic high-spin states can provide insight into the design of molecular-capped RE2O3 nanocrystals to be used in vivo.
authors.affiliation: Department of Chemistry, IFM, Linköping University, SE-581 83 Linköping, Sweden.
authors.forename: Henrik
authors.initials: H
authors.lastname: Pedersen
authors.forename: Lars
authors.initials: L
authors.lastname: Ojamäe
mesh_terms: D000042:Absorption; D001672:Biocompatible Materials / Q000737:chemistry*; D003198:Computer Simulation; D003287:Contrast Media / Q000737:chemistry*; D003460:Crystallization / Q000379:methods; D005682:Gadolinium / Q000737:chemistry*; D008279:Magnetic Resonance Imaging / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure; D009930:Organic Chemicals / Q000737:chemistry; D011789:Quantum Theory; D014867:Water / Q000737:chemistry; D015019:Yttrium / Q000737:chemistry*
chemical_list: D001672:Biocompatible Materials; D003287:Contrast Media; D009930:Organic Chemicals; D014867:Water; C030581:gadolinium oxide; D015019:Yttrium; D005682:Gadolinium; C091417:yttria