title: Charge density and chemical bonding in rutile, TiO2.
abstract: The low-order structure factors of rutile (TiO(2)) have been measured with an accuracy of up to 0.09% by quantitative convergent-beam electron diffraction (QCBED). This error is an order of magnitude smaller than that in conventional Bragg X-ray diffraction and equivalent to the accuracy of the X-ray Pendellösung method. It is sufficient to distinguish atomic, covalent and ionic bonding. By refinement of the combined data of low-order reflections measured by electron diffraction with high-order reflections from X-ray diffraction, accurate charge-density maps are obtained and used to understand the role of the 3d electrons in Ti-O bonding. The results are combined with electron energy-loss spectra (EELS) in a study of the electronic structure.
authors.affiliation: Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA. jiangb@asu.edu
authors.forename: B
authors.initials: B
authors.lastname: Jiang
authors.forename: J M
authors.initials: JM
authors.lastname: Zuo
authors.forename: N
authors.initials: N
authors.lastname: Jiang
authors.forename: M
authors.initials: M
authors.lastname: O'Keeffe
authors.forename: J C H
authors.initials: JC
authors.lastname: Spence