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Søren Vrønning Hoffmann

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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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. / Mendes, Monica; Regeta, Khrystyna; da Silva, Filipe Ferreira; Jones, Nykola C.; Hoffmann, Soren Vronning; Garcia, Gustavo; Daniel, Chantal; Limao-Vieira, Paulo.

In: Beilstein Journal of Nanotechnology, Vol. 8, 23.10.2017, p. 2208-2218.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Harvard

Mendes, M, Regeta, K, da Silva, FF, Jones, NC, Hoffmann, SV, Garcia, G, Daniel, C & Limao-Vieira, P 2017, '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', Beilstein Journal of Nanotechnology, vol. 8, pp. 2208-2218. https://doi.org/10.3762/bjnano.8.220

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Author

Mendes, Monica ; Regeta, Khrystyna ; da Silva, Filipe Ferreira ; Jones, Nykola C. ; Hoffmann, Soren Vronning ; Garcia, Gustavo ; Daniel, Chantal ; Limao-Vieira, Paulo. / 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. In: Beilstein Journal of Nanotechnology. 2017 ; Vol. 8. pp. 2208-2218.

Bibtex

@article{1f2e495ab59d496db2d41ad96cccfcbf,
title = "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",
abstract = "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.",
keywords = "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",
author = "Monica Mendes and Khrystyna Regeta and {da Silva}, {Filipe Ferreira} and Jones, {Nykola C.} and Hoffmann, {Soren Vronning} and Gustavo Garcia and Chantal Daniel and Paulo Limao-Vieira",
year = "2017",
month = oct,
day = "23",
doi = "10.3762/bjnano.8.220",
language = "English",
volume = "8",
pages = "2208--2218",
journal = "Beilstein Journal of Nanotechnology",
issn = "2190-4286",
publisher = "Beilstein-Institut",

}

RIS

TY - JOUR

T1 - 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

AU - Mendes, Monica

AU - Regeta, Khrystyna

AU - da Silva, Filipe Ferreira

AU - Jones, Nykola C.

AU - Hoffmann, Soren Vronning

AU - Garcia, Gustavo

AU - Daniel, Chantal

AU - Limao-Vieira, Paulo

PY - 2017/10/23

Y1 - 2017/10/23

N2 - 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.

AB - 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.

KW - cross sections

KW - density functional theory (DFT) calculations

KW - focused electron beam induced deposition (FEBID)

KW - photoabsorption

KW - tungsten hexacarbonyl

KW - TRANSITION-METAL HEXACARBONYLS

KW - DENSITY-FUNCTIONAL THEORY

KW - TD-DFT ANALYSIS

KW - TUNGSTEN HEXACARBONYL

KW - ABSORPTION-SPECTROSCOPY

KW - VIBRATIONAL SPECTRA

KW - EXCITED-STATES

KW - AB-INITIO

KW - COMPLEXES

KW - CARBONYLS

U2 - 10.3762/bjnano.8.220

DO - 10.3762/bjnano.8.220

M3 - Journal article

C2 - 29114447

VL - 8

SP - 2208

EP - 2218

JO - Beilstein Journal of Nanotechnology

JF - Beilstein Journal of Nanotechnology

SN - 2190-4286

ER -