TY  - JOUR
AU  - Milovanović, Milan
AU  - Veličković, Suzana
AU  - Veljković, Filip M.
AU  - Jerosimic, Stanka
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1838
AB  - In the present study, we report the results of a detailed theoretical investigation along with the experimental observations of chlorine-doped small lithium clusters. The cluster ions of the type LinClm+ (n GT = m, n = 1-6, m = 1-3) were obtained by the evaporation of LiCl from a Knudsen cell as a chemical reactor in the temperature range between 1800 and 2700 K. Heterogeneous clusters with more than one Cl atom are produced and detected for the first time, and the experimental conditions for formation and stability are examined. The structural characteristics and stabilities of neutral and positively charged LinClm species are analyzed by using quantum chemistry methods. Doping lithium clusters with chlorine increases their stability, although there is a typical closed-shell-open-shell alternation in stability. Calculated dissociation energies are the best indicator of cluster stability of experimentally detected clusters. Heterogeneous lithium-chloride clusters can be viewed as species consisting of m negative Cl- ions and a positively charged Li-n((1+,2+)) cage; upon ionization, an electron departs from the lithium cage. An important reason for the higher stability of closed-shell clusters is the delocalization of electrons over the lithium cage, which is more energetically favored than localization of electrons between two lithium atoms. According to their ionization energies, the titled clusters can be classified as superalkalis.
T2  - Physical Chemistry Chemical Physics
T1  - Structure and stability of small lithium-chloride LinClm(0,1+) (n GT = m, n=1-6, m=1-3) clusters
VL  - 19
IS  - 45
SP  - 30481
EP  - 30497
DO  - 10.1039/c7cp04181k
ER  - 

@article{
author = "Milovanović, Milan and Veličković, Suzana and Veljković, Filip M. and Jerosimic, Stanka",
year = "2017",
abstract = "In the present study, we report the results of a detailed theoretical investigation along with the experimental observations of chlorine-doped small lithium clusters. The cluster ions of the type LinClm+ (n GT = m, n = 1-6, m = 1-3) were obtained by the evaporation of LiCl from a Knudsen cell as a chemical reactor in the temperature range between 1800 and 2700 K. Heterogeneous clusters with more than one Cl atom are produced and detected for the first time, and the experimental conditions for formation and stability are examined. The structural characteristics and stabilities of neutral and positively charged LinClm species are analyzed by using quantum chemistry methods. Doping lithium clusters with chlorine increases their stability, although there is a typical closed-shell-open-shell alternation in stability. Calculated dissociation energies are the best indicator of cluster stability of experimentally detected clusters. Heterogeneous lithium-chloride clusters can be viewed as species consisting of m negative Cl- ions and a positively charged Li-n((1+,2+)) cage; upon ionization, an electron departs from the lithium cage. An important reason for the higher stability of closed-shell clusters is the delocalization of electrons over the lithium cage, which is more energetically favored than localization of electrons between two lithium atoms. According to their ionization energies, the titled clusters can be classified as superalkalis.",
journal = "Physical Chemistry Chemical Physics",
title = "Structure and stability of small lithium-chloride LinClm(0,1+) (n GT = m, n=1-6, m=1-3) clusters",
volume = "19",
number = "45",
pages = "30481-30497",
doi = "10.1039/c7cp04181k"
}

Milovanović, M., Veličković, S., Veljković, F. M.,& Jerosimic, S.. (2017). Structure and stability of small lithium-chloride LinClm(0,1+) (n GT = m, n=1-6, m=1-3) clusters. in Physical Chemistry Chemical Physics, 19(45), 30481-30497.
https://doi.org/10.1039/c7cp04181k

Milovanović M, Veličković S, Veljković FM, Jerosimic S. Structure and stability of small lithium-chloride LinClm(0,1+) (n GT = m, n=1-6, m=1-3) clusters. in Physical Chemistry Chemical Physics. 2017;19(45):30481-30497.
doi:10.1039/c7cp04181k .

Milovanović, Milan, Veličković, Suzana, Veljković, Filip M., Jerosimic, Stanka, "Structure and stability of small lithium-chloride LinClm(0,1+) (n GT = m, n=1-6, m=1-3) clusters" in Physical Chemistry Chemical Physics, 19, no. 45 (2017):30481-30497,
https://doi.org/10.1039/c7cp04181k . .

TY  - JOUR
AU  - Đustebek, Jasmina B.
AU  - Milovanović, Milan
AU  - Jerosimic, Stanka
AU  - Veljković, Miomir V.
AU  - Veličković, Suzana
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5269
AB  - The neutrals of the LinI (n = 2-6) clusters were detected using Knudsen-cell which was placed into ionization chamber of the magnetic sector mass spectrometer. The first theoretical and experimental data on the Li3I and Li5I clusters were presented in this Letter. The ionization energies of the neutral of Li3I and Li5I clusters, obtained by the electron impact ionization mass spectrometry, were (5.14 +/- 0.25) and (4.62 +/- 0.25) eV, respectively. We report the geometry, ionization energies and thermodynamical stability of these clusters, calculated at the restricted coupled cluster RHF-RCCSD/cc-pVTZ(Li), cc-pVTZ-PP(I) level of theory. (C) 2012 Elsevier B. V. All rights reserved.
T2  - Chemical Physics Letters
T1  - Theoretical and experimental study of the non-stoichiometric LinI (n=3 and 5) clusters
VL  - 556
SP  - 380
EP  - 385
DO  - 10.1016/j.cplett.2012.11.086
ER  - 

@article{
author = "Đustebek, Jasmina B. and Milovanović, Milan and Jerosimic, Stanka and Veljković, Miomir V. and Veličković, Suzana",
year = "2013",
abstract = "The neutrals of the LinI (n = 2-6) clusters were detected using Knudsen-cell which was placed into ionization chamber of the magnetic sector mass spectrometer. The first theoretical and experimental data on the Li3I and Li5I clusters were presented in this Letter. The ionization energies of the neutral of Li3I and Li5I clusters, obtained by the electron impact ionization mass spectrometry, were (5.14 +/- 0.25) and (4.62 +/- 0.25) eV, respectively. We report the geometry, ionization energies and thermodynamical stability of these clusters, calculated at the restricted coupled cluster RHF-RCCSD/cc-pVTZ(Li), cc-pVTZ-PP(I) level of theory. (C) 2012 Elsevier B. V. All rights reserved.",
journal = "Chemical Physics Letters",
title = "Theoretical and experimental study of the non-stoichiometric LinI (n=3 and 5) clusters",
volume = "556",
pages = "380-385",
doi = "10.1016/j.cplett.2012.11.086"
}

Đustebek, J. B., Milovanović, M., Jerosimic, S., Veljković, M. V.,& Veličković, S.. (2013). Theoretical and experimental study of the non-stoichiometric LinI (n=3 and 5) clusters. in Chemical Physics Letters, 556, 380-385.
https://doi.org/10.1016/j.cplett.2012.11.086

Đustebek JB, Milovanović M, Jerosimic S, Veljković MV, Veličković S. Theoretical and experimental study of the non-stoichiometric LinI (n=3 and 5) clusters. in Chemical Physics Letters. 2013;556:380-385.
doi:10.1016/j.cplett.2012.11.086 .

Đustebek, Jasmina B., Milovanović, Milan, Jerosimic, Stanka, Veljković, Miomir V., Veličković, Suzana, "Theoretical and experimental study of the non-stoichiometric LinI (n=3 and 5) clusters" in Chemical Physics Letters, 556 (2013):380-385,
https://doi.org/10.1016/j.cplett.2012.11.086 . .

TY  - JOUR
AU  - Đustebek, Jasmina B.
AU  - Veličković, Suzana
AU  - Jerosimic, Stanka
AU  - Veljković, Miomir V.
PY  - 2011
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/4424
AB  - We report a combined experimental and theoretical investigation of small heterogeneous clusters of lithium iodide. Apparatus based on magnetic sector instrument, where Knudsen cell is placed into the ionization chamber, provides suitable conditions for the detection of both the ionic and neutral components of LinI (n = 2, 4, 6) clusters. The clusters Li4I and Li6I were detected experimentally for the first time. Ionization potentials determined by the electron impact ionization mass spectrometry were (4.69 +/- 0.25) eV for Li2I, (4.86 +/- 0.25) eV for Li4I and (4.96 +/- 0.25) eV for Li6I. The ionization potential of Li2I corresponds to previous experimental data obtained by thermal ionization mass spectrometry. The first theoretical data of the ionization potential and structure of the above mentioned clusters are presented in this work. A comparison with the experimental ionization potentials provides evidence for the theoretically calculated geometrical structures of the small heterogeneous clusters of lithium iodide.
T2  - Journal of Analytical Atomic Spectrometry
T1  - Mass spectrometric study of the structures and ionization potential of LinI (n=2, 4, 6) clusters
VL  - 26
IS  - 8
SP  - 1641
EP  - 1647
DO  - 10.1039/c1ja10078e
ER  - 

@article{
author = "Đustebek, Jasmina B. and Veličković, Suzana and Jerosimic, Stanka and Veljković, Miomir V.",
year = "2011",
abstract = "We report a combined experimental and theoretical investigation of small heterogeneous clusters of lithium iodide. Apparatus based on magnetic sector instrument, where Knudsen cell is placed into the ionization chamber, provides suitable conditions for the detection of both the ionic and neutral components of LinI (n = 2, 4, 6) clusters. The clusters Li4I and Li6I were detected experimentally for the first time. Ionization potentials determined by the electron impact ionization mass spectrometry were (4.69 +/- 0.25) eV for Li2I, (4.86 +/- 0.25) eV for Li4I and (4.96 +/- 0.25) eV for Li6I. The ionization potential of Li2I corresponds to previous experimental data obtained by thermal ionization mass spectrometry. The first theoretical data of the ionization potential and structure of the above mentioned clusters are presented in this work. A comparison with the experimental ionization potentials provides evidence for the theoretically calculated geometrical structures of the small heterogeneous clusters of lithium iodide.",
journal = "Journal of Analytical Atomic Spectrometry",
title = "Mass spectrometric study of the structures and ionization potential of LinI (n=2, 4, 6) clusters",
volume = "26",
number = "8",
pages = "1641-1647",
doi = "10.1039/c1ja10078e"
}

Đustebek, J. B., Veličković, S., Jerosimic, S.,& Veljković, M. V.. (2011). Mass spectrometric study of the structures and ionization potential of LinI (n=2, 4, 6) clusters. in Journal of Analytical Atomic Spectrometry, 26(8), 1641-1647.
https://doi.org/10.1039/c1ja10078e

Đustebek JB, Veličković S, Jerosimic S, Veljković MV. Mass spectrometric study of the structures and ionization potential of LinI (n=2, 4, 6) clusters. in Journal of Analytical Atomic Spectrometry. 2011;26(8):1641-1647.
doi:10.1039/c1ja10078e .

Đustebek, Jasmina B., Veličković, Suzana, Jerosimic, Stanka, Veljković, Miomir V., "Mass spectrometric study of the structures and ionization potential of LinI (n=2, 4, 6) clusters" in Journal of Analytical Atomic Spectrometry, 26, no. 8 (2011):1641-1647,
https://doi.org/10.1039/c1ja10078e . .