Atomic and electronic structure of free niobium nanoclusters: Simulation of the M-4,M-5-XANES spectrum of Nb-13(+)

作者：Kravtsova Antonina N^*; Lomachenko Kirill A; Soldatov Alexander V; Meyer Jennifer; Niedner Schatteburg Gereon; Peredkov Sergey; Eberhardt Wolfgang; Neeb Matthias

来源：Journal of Electron Spectroscopy and Related Phenomena, 2014, 195: 189-194.

DOI：10.1016/j.elspec.2014.07.005

• Niobium nanoclusters
• Nanoscale atomic structure
• XANES spectroscopy
• DFT simulations

The atomic and electronic structure of free niobium nanoclusters has been studied on the basis of X-ray absorption near-edge structure (XANES) spectroscopy and density functional theory. M-4,M-5-XANES spectra have been calculated for several structural models of the 13-atomic niobium cluster. The calculations have been done on the basis of both full multiple scattering theory within the muffin-tin approximation for a potential and full-potential finite difference method. The comparison of the experimental M-4,M-5-edge XANES spectrum (Peredkov et al., J. Electron Spectros. Relat. Phenomena 184 (2011) 113-118) with the simulated X-ray absorption spectra of Nb-13(+) hints to a highly-symmetric icosahedral structure of the cluster. An internuclear distance of 2.2 +/- 0.1 angstrom between neighboring %26quot;surface%26quot; atoms of the icosahedron and 2.09 angstrom between the central %26quot;bulk%26quot; atom and %26quot;surface%26quot; atoms, respectively, has been found upon comparison of the experimental and theoretical XANES spectra.

• 出版日期2014-8