Towards Biocompatibility of RE2O3 Nanocrystals − Water and Organic Molecules Chemisorbed on Gd2O3 and Y2O3 Nanocrystals Studied by Quantum-Chemical Computations
2006 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 6, no 9, 2004-2008 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2006. Vol. 6, no 9, 2004-2008 p.
IdentifiersURN: urn:nbn:se:liu:diva-36184DOI: 10.1021/nl061185wISI: 000240465100030Local ID: 30419OAI: oai:DiVA.org:liu-36184DiVA: diva2:257032