TY  - DATA
AU  - Allan, Michael
AU  - Lacko, M.
AU  - Papp, P.
AU  - Matejcik, S.
AU  - Zlatar, Matija
AU  - Fabrikant, I. I.
AU  - Kocisek, J.
AU  - Fedor, Juraj
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4532
AB  - Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4532
ER  - 

@misc{
author = "Allan, Michael and Lacko, M. and Papp, P. and Matejcik, S. and Zlatar, Matija and Fabrikant, I. I. and Kocisek, J. and Fedor, Juraj",
year = "2018",
abstract = "Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4532"
}

Allan, M., Lacko, M., Papp, P., Matejcik, S., Zlatar, M., Fabrikant, I. I., Kocisek, J.,& Fedor, J.. (2018). Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)". in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cer_4532

Allan M, Lacko M, Papp P, Matejcik S, Zlatar M, Fabrikant II, Kocisek J, Fedor J. Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)". in Physical Chemistry Chemical Physics. 2018;.
https://hdl.handle.net/21.15107/rcub_cer_4532 .

Allan, Michael, Lacko, M., Papp, P., Matejcik, S., Zlatar, Matija, Fabrikant, I. I., Kocisek, J., Fedor, Juraj, "Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"" in Physical Chemistry Chemical Physics (2018),
https://hdl.handle.net/21.15107/rcub_cer_4532 .

TY  - JOUR
AU  - Allan, Michael
AU  - Lacko, M.
AU  - Papp, P.
AU  - Matejcik, S.
AU  - Zlatar, Matija
AU  - Fabrikant, I. I.
AU  - Kocisek, J.
AU  - Fedor, Juraj
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2312
AB  - In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)(5). Both are relevant for electron-induced degradation of Fe(CO)(5). The strongest DEA channel is cleavage of one metal-ligand bond that leads to production of Fe(CO)(4)(-). High-resolution spectra of Fe(CO)(4)(-) reveal fine structures at the onset of vibrational excitation channels. Effective range R-matrix theory successfully reproduces these structures as well as the dramatic rise of the cross section at very low energies and reveals that virtual state scattering dominates low-energy DEA in Fe(CO)(5) and that intramolecular vibrational redistribution (IVR) Ways an essential role. The virtual state hypothesis receives further experimental support from the rapid rise of the elastic cross section at very low energies and intense threshold peaks in vibrational excitation cross sections. The IVR hypothesis is confirmed by our measurements of kinetic energy distributions of the fragment ions, which are narrow (similar to 0.06 eV) and peak at low energies (similar to 0.025 eV), indicating substantial vibrational excitation in the Fe(CO)4(-) fragment. Rapid IVR is also revealed by the yield of thermal electrons, observed in two-dimensional (2D) electron energy loss spectroscopy. We further measured mass-resolved DEA spectra at higher energies, up to 12 eV, and compared the bands observed there to resonances revealed by the spectra of vibrational excitation cross sections. Dipole-allowed and dipole/spin forbidden electronic transitions in Fe(CO)(5)-relevant for neutral dissociation by electron impact-are probed using electron energy loss spectroscopy and time-dependent density functional theory calculations. Very good agreement between theory and experiment is obtained, permitting assignment of the observed bands.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Dissociative electron attachment and electronic excitation in Fe(CO)(5)
VL  - 20
IS  - 17
SP  - 11692
EP  - 11701
DO  - 10.1039/c8cp01387j
ER  - 

@article{
author = "Allan, Michael and Lacko, M. and Papp, P. and Matejcik, S. and Zlatar, Matija and Fabrikant, I. I. and Kocisek, J. and Fedor, Juraj",
year = "2018",
abstract = "In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)(5). Both are relevant for electron-induced degradation of Fe(CO)(5). The strongest DEA channel is cleavage of one metal-ligand bond that leads to production of Fe(CO)(4)(-). High-resolution spectra of Fe(CO)(4)(-) reveal fine structures at the onset of vibrational excitation channels. Effective range R-matrix theory successfully reproduces these structures as well as the dramatic rise of the cross section at very low energies and reveals that virtual state scattering dominates low-energy DEA in Fe(CO)(5) and that intramolecular vibrational redistribution (IVR) Ways an essential role. The virtual state hypothesis receives further experimental support from the rapid rise of the elastic cross section at very low energies and intense threshold peaks in vibrational excitation cross sections. The IVR hypothesis is confirmed by our measurements of kinetic energy distributions of the fragment ions, which are narrow (similar to 0.06 eV) and peak at low energies (similar to 0.025 eV), indicating substantial vibrational excitation in the Fe(CO)4(-) fragment. Rapid IVR is also revealed by the yield of thermal electrons, observed in two-dimensional (2D) electron energy loss spectroscopy. We further measured mass-resolved DEA spectra at higher energies, up to 12 eV, and compared the bands observed there to resonances revealed by the spectra of vibrational excitation cross sections. Dipole-allowed and dipole/spin forbidden electronic transitions in Fe(CO)(5)-relevant for neutral dissociation by electron impact-are probed using electron energy loss spectroscopy and time-dependent density functional theory calculations. Very good agreement between theory and experiment is obtained, permitting assignment of the observed bands.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Dissociative electron attachment and electronic excitation in Fe(CO)(5)",
volume = "20",
number = "17",
pages = "11692-11701",
doi = "10.1039/c8cp01387j"
}

Allan, M., Lacko, M., Papp, P., Matejcik, S., Zlatar, M., Fabrikant, I. I., Kocisek, J.,& Fedor, J.. (2018). Dissociative electron attachment and electronic excitation in Fe(CO)(5). in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 20(17), 11692-11701.
https://doi.org/10.1039/c8cp01387j

Allan M, Lacko M, Papp P, Matejcik S, Zlatar M, Fabrikant II, Kocisek J, Fedor J. Dissociative electron attachment and electronic excitation in Fe(CO)(5). in Physical Chemistry Chemical Physics. 2018;20(17):11692-11701.
doi:10.1039/c8cp01387j .

Allan, Michael, Lacko, M., Papp, P., Matejcik, S., Zlatar, Matija, Fabrikant, I. I., Kocisek, J., Fedor, Juraj, "Dissociative electron attachment and electronic excitation in Fe(CO)(5)" in Physical Chemistry Chemical Physics, 20, no. 17 (2018):11692-11701,
https://doi.org/10.1039/c8cp01387j . .

TY  - JOUR
AU  - Allan, Michael
AU  - Lacko, M.
AU  - Papp, P.
AU  - Matejcik, S.
AU  - Zlatar, Matija
AU  - Fabrikant, I. I.
AU  - Kocisek, J.
AU  - Fedor, Juraj
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2659
AB  - In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)(5). Both are relevant for electron-induced degradation of Fe(CO)(5). The strongest DEA channel is cleavage of one metal-ligand bond that leads to production of Fe(CO)(4)(-). High-resolution spectra of Fe(CO)(4)(-) reveal fine structures at the onset of vibrational excitation channels. Effective range R-matrix theory successfully reproduces these structures as well as the dramatic rise of the cross section at very low energies and reveals that virtual state scattering dominates low-energy DEA in Fe(CO)(5) and that intramolecular vibrational redistribution (IVR) Ways an essential role. The virtual state hypothesis receives further experimental support from the rapid rise of the elastic cross section at very low energies and intense threshold peaks in vibrational excitation cross sections. The IVR hypothesis is confirmed by our measurements of kinetic energy distributions of the fragment ions, which are narrow (similar to 0.06 eV) and peak at low energies (similar to 0.025 eV), indicating substantial vibrational excitation in the Fe(CO)4(-) fragment. Rapid IVR is also revealed by the yield of thermal electrons, observed in two-dimensional (2D) electron energy loss spectroscopy. We further measured mass-resolved DEA spectra at higher energies, up to 12 eV, and compared the bands observed there to resonances revealed by the spectra of vibrational excitation cross sections. Dipole-allowed and dipole/spin forbidden electronic transitions in Fe(CO)(5)-relevant for neutral dissociation by electron impact-are probed using electron energy loss spectroscopy and time-dependent density functional theory calculations. Very good agreement between theory and experiment is obtained, permitting assignment of the observed bands.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Dissociative electron attachment and electronic excitation in Fe(CO)5
VL  - 20
SP  - 11692
EP  - 11701
DO  - 10.1039/c8cp01387j
ER  - 

@article{
author = "Allan, Michael and Lacko, M. and Papp, P. and Matejcik, S. and Zlatar, Matija and Fabrikant, I. I. and Kocisek, J. and Fedor, Juraj",
year = "2018",
abstract = "In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)(5). Both are relevant for electron-induced degradation of Fe(CO)(5). The strongest DEA channel is cleavage of one metal-ligand bond that leads to production of Fe(CO)(4)(-). High-resolution spectra of Fe(CO)(4)(-) reveal fine structures at the onset of vibrational excitation channels. Effective range R-matrix theory successfully reproduces these structures as well as the dramatic rise of the cross section at very low energies and reveals that virtual state scattering dominates low-energy DEA in Fe(CO)(5) and that intramolecular vibrational redistribution (IVR) Ways an essential role. The virtual state hypothesis receives further experimental support from the rapid rise of the elastic cross section at very low energies and intense threshold peaks in vibrational excitation cross sections. The IVR hypothesis is confirmed by our measurements of kinetic energy distributions of the fragment ions, which are narrow (similar to 0.06 eV) and peak at low energies (similar to 0.025 eV), indicating substantial vibrational excitation in the Fe(CO)4(-) fragment. Rapid IVR is also revealed by the yield of thermal electrons, observed in two-dimensional (2D) electron energy loss spectroscopy. We further measured mass-resolved DEA spectra at higher energies, up to 12 eV, and compared the bands observed there to resonances revealed by the spectra of vibrational excitation cross sections. Dipole-allowed and dipole/spin forbidden electronic transitions in Fe(CO)(5)-relevant for neutral dissociation by electron impact-are probed using electron energy loss spectroscopy and time-dependent density functional theory calculations. Very good agreement between theory and experiment is obtained, permitting assignment of the observed bands.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Dissociative electron attachment and electronic excitation in Fe(CO)5",
volume = "20",
pages = "11692-11701",
doi = "10.1039/c8cp01387j"
}

Allan, M., Lacko, M., Papp, P., Matejcik, S., Zlatar, M., Fabrikant, I. I., Kocisek, J.,& Fedor, J.. (2018). Dissociative electron attachment and electronic excitation in Fe(CO)5. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 20, 11692-11701.
https://doi.org/10.1039/c8cp01387j

Allan M, Lacko M, Papp P, Matejcik S, Zlatar M, Fabrikant II, Kocisek J, Fedor J. Dissociative electron attachment and electronic excitation in Fe(CO)5. in Physical Chemistry Chemical Physics. 2018;20:11692-11701.
doi:10.1039/c8cp01387j .

Allan, Michael, Lacko, M., Papp, P., Matejcik, S., Zlatar, Matija, Fabrikant, I. I., Kocisek, J., Fedor, Juraj, "Dissociative electron attachment and electronic excitation in Fe(CO)5" in Physical Chemistry Chemical Physics, 20 (2018):11692-11701,
https://doi.org/10.1039/c8cp01387j . .

TY  - DATA
AU  - Zlatar, Matija
AU  - Allan, Michael
AU  - Fedor, Juraj
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4464
AB  - Additional results: (1) Test of the performance of theoretical methods on the known properties of Pt(PF3)4; (2) bonding analysis; (3) tables containing energies, oscillator strengths, and compositions of the excited states shown in Figures 3 and 4 in the main text.
PB  - American Chemical Society (ACS)
T2  - Journal of Physical Chemistry C
T1  - Supplementary information for: "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication"
DO  - 10.1021/acs.jpcc.6b02660.s001
ER  - 

@misc{
author = "Zlatar, Matija and Allan, Michael and Fedor, Juraj",
year = "2016",
abstract = "Additional results: (1) Test of the performance of theoretical methods on the known properties of Pt(PF3)4; (2) bonding analysis; (3) tables containing energies, oscillator strengths, and compositions of the excited states shown in Figures 3 and 4 in the main text.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Physical Chemistry C",
title = "Supplementary information for: "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication"",
doi = "10.1021/acs.jpcc.6b02660.s001"
}

Zlatar, M., Allan, M.,& Fedor, J.. (2016). Supplementary information for: "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication". in Journal of Physical Chemistry C
American Chemical Society (ACS)..
https://doi.org/10.1021/acs.jpcc.6b02660.s001

Zlatar M, Allan M, Fedor J. Supplementary information for: "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication". in Journal of Physical Chemistry C. 2016;.
doi:10.1021/acs.jpcc.6b02660.s001 .

Zlatar, Matija, Allan, Michael, Fedor, Juraj, "Supplementary information for: "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication"" in Journal of Physical Chemistry C (2016),
https://doi.org/10.1021/acs.jpcc.6b02660.s001 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Allan, Michael
AU  - Fedor, Juraj
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2022
AB  - Electron induced chemistry of metal-containing precursor molecules is central in focused electron beam induced deposition (FEBID). While some elementary processes leading to precursor decomposition were quantitatively characterized, data for neutral dissociation is missing. We provide this data for the model precursor Pt(PF3)(4) by using the available cross sections for electronic excitation and characterizing fragmentation of the excited states theoretically by TDDFT. The potential energy curves for a number of states visible in the experimental electron energy loss spectra are dissociative, either directly or via conical intersections, indicating that the quantum yield for dissociation is close to 100%. Taking into account typical electron energy distribution at the FEBID spot reveals that the importance of neutral dissociation exceeds that of dissociative electron attachment, which has been so far considered to be the dominant decomposition process. We thus established neutral dissociation as an important, albeit often neglected, channel for FEBID using Pt(PF3)(4). The calculations revealed a number of other phenomena that can play a role in electron induced chemistry of this compound, e.g., a considerable increase of bond dissociation energy with sequential removal of multiple ligands.
PB  - American Chemical Society (ACS)
T2  - Journal of Physical Chemistry C
T1  - Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication
VL  - 120
IS  - 19
SP  - 10667
EP  - 10674
DO  - 10.1021/acs.jpcc.6b02660
ER  - 

@article{
author = "Zlatar, Matija and Allan, Michael and Fedor, Juraj",
year = "2016",
abstract = "Electron induced chemistry of metal-containing precursor molecules is central in focused electron beam induced deposition (FEBID). While some elementary processes leading to precursor decomposition were quantitatively characterized, data for neutral dissociation is missing. We provide this data for the model precursor Pt(PF3)(4) by using the available cross sections for electronic excitation and characterizing fragmentation of the excited states theoretically by TDDFT. The potential energy curves for a number of states visible in the experimental electron energy loss spectra are dissociative, either directly or via conical intersections, indicating that the quantum yield for dissociation is close to 100%. Taking into account typical electron energy distribution at the FEBID spot reveals that the importance of neutral dissociation exceeds that of dissociative electron attachment, which has been so far considered to be the dominant decomposition process. We thus established neutral dissociation as an important, albeit often neglected, channel for FEBID using Pt(PF3)(4). The calculations revealed a number of other phenomena that can play a role in electron induced chemistry of this compound, e.g., a considerable increase of bond dissociation energy with sequential removal of multiple ligands.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Physical Chemistry C",
title = "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication",
volume = "120",
number = "19",
pages = "10667-10674",
doi = "10.1021/acs.jpcc.6b02660"
}

Zlatar, M., Allan, M.,& Fedor, J.. (2016). Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication. in Journal of Physical Chemistry C
American Chemical Society (ACS)., 120(19), 10667-10674.
https://doi.org/10.1021/acs.jpcc.6b02660

Zlatar M, Allan M, Fedor J. Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication. in Journal of Physical Chemistry C. 2016;120(19):10667-10674.
doi:10.1021/acs.jpcc.6b02660 .

Zlatar, Matija, Allan, Michael, Fedor, Juraj, "Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication" in Journal of Physical Chemistry C, 120, no. 19 (2016):10667-10674,
https://doi.org/10.1021/acs.jpcc.6b02660 . .