Abstract

Over the past decade, one-dimensional (1D) ceria nanotubes (NTs) have been synthesized and reported as promising candidates for catalysis. Here, for first time, we address the structural and electronic properties of a family of ceria single-walled NTs by means of state-of-the-art periodic density functional theory (DFT) calculations using a hybrid functional. Strain energies were found to be negative in almost the whole diameter range for the (0,N) series, indicating the stability of these NTs relative to the ceria flat layer. Both O2p−Ce4f and O2p−Ce5d band gaps are found to widen with respect to the bulk values. Gold atoms have been deposited on both the outer and inner surfaces of a prototypical NT, the interaction energy being of ∼1.4 eV. These surfaces appear to be easily reducible with the formation of cationic Au+ species, which make them especially attractive for catalytic purposes. SECTION: Physical Processes in Nanomaterials and Nanostructures