title: STEM Electron Diffraction and High Resolution Images Used in the Determination of the Crystal Structure of Au144(SR)60Cluster.
abstract: Determination of the total structure of molecular nanocrystals is an outstanding experimental challenge that has been met, in only a few cases, by single-crystal X-ray diffraction. Described here is an alternative approach that is of most general applicability and does not require the fabrication of a single crystal. The method is based on rapid, time-resolved nanobeam electron diffraction (NBD) combined with high-angle annular dark field scanning/transmission electron microscopy (HAADF-STEM) images in a probe corrected STEM microscope, operated at reduced voltages. The results are compared with theoretical simulations of images and diffraction patterns obtained from atomistic structural models derived through first-principles density functional theory (DFT) calculations. The method is demonstrated by application to determination of the structure of the Au144(SCH2CH2Ph)60cluster.
authors.affiliation: Department of Physics and Astronomy, University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249.
authors.forename: Daniel
authors.initials: D
authors.lastname: Bahena
authors.forename: Nabraj
authors.initials: N
authors.lastname: Bhattarai
authors.forename: Ulises
authors.initials: U
authors.lastname: Santiago
authors.forename: Alfredo
authors.initials: A
authors.lastname: Tlahuice
authors.forename: Arturo
authors.initials: A
authors.lastname: Ponce
authors.forename: Stephan B H
authors.initials: SB
authors.lastname: Bach
authors.forename: Bokwon
authors.initials: B
authors.lastname: Yoon
authors.forename: Robert L
authors.initials: RL
authors.lastname: Whetten
authors.forename: Uzi
authors.initials: U
authors.lastname: Landman
authors.forename: Miguel
authors.initials: M
authors.lastname: Jose-Yacaman
keywords: aberration-corrected microscopy; first-principles density functional theory; low voltages; metal nanoparticles; structure determination