Comprehensive investigation of the electronic excitation of W(CO)(6) by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV

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  • Monica Mendes, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol
  • ,
  • Khrystyna Regeta, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol
  • ,
  • Filipe Ferreira da Silva, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol
  • ,
  • Nykola C. Jones
  • Soren Vronning Hoffmann
  • Gustavo Garcia, CSIC, CSIC - Instituto de Fisica Fundamental (IFF), Consejo Superior de Investigaciones Cientificas (CSIC), Inst Fis Fundamental
  • ,
  • Chantal Daniel, Univ Strasbourg, Centre National de la Recherche Scientifique (CNRS), University of Strasbourg, CNRS, UMR7177, Lab Chim Quant,Inst Chim Strasbourg
  • ,
  • Paulo Limao-Vieira, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol

High-resolution vacuum ultraviolet photoabsorption measurements in the wavelength range of 115-320 nm (10.8-3.9 eV) have been performed together with comprehensive relativistic time-dependent density functional calculations (TDDFT) on the low-lying excited sates of tungsten hexacarbonyl, W(CO)(6). The higher resolution obtained reveals previously unresolved spectral features of W(CO)(6). The spectrum shows two higher-energy bands (in the energy ranges of 7.22-8.12 eV and 8.15-9.05 eV), one of them with clear vibrational structure, and a few lower-energy shoulders in addition to a couple of lower-energy metal-to-ligand charge-transfer (MLCT) bands reported in the literature before. Absolute photoabsorption cross sections are reported and, where possible, compared to previously published results. On the basis of this combined experimental/theoretical study the absorption spectrum of the complex has been totally re-assigned between 3.9 and 10.8 eV under the light of spin-orbit coupling (SOC) effects. The present comprehensive knowledge of the nature of the electronically excited states may be of relevance to estimate neutral dissociation cross sections of W(CO)(6), a precursor molecule in focused electron beam induced deposition (FEBID) processes, from electron scattering measurements.

Original languageEnglish
JournalBeilstein Journal of Nanotechnology
Volume8
Pages (from-to)2208-2218
Number of pages11
ISSN2190-4286
DOIs
Publication statusPublished - 23 Oct 2017

    Research areas

  • cross sections, density functional theory (DFT) calculations, focused electron beam induced deposition (FEBID), photoabsorption, tungsten hexacarbonyl, TRANSITION-METAL HEXACARBONYLS, DENSITY-FUNCTIONAL THEORY, TD-DFT ANALYSIS, TUNGSTEN HEXACARBONYL, ABSORPTION-SPECTROSCOPY, VIBRATIONAL SPECTRA, EXCITED-STATES, AB-INITIO, COMPLEXES, CARBONYLS

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