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Electronic and geometrical structure of Mn13 anions, cations, and neutrals
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| Zeitschriftentitel: | The Journal of Chemical Physics |
|---|---|
| Personen und Körperschaften: | , , , , , |
| In: | The Journal of Chemical Physics, 129, 2008, 4 |
| Format: | E-Article |
| Sprache: | Englisch |
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AIP Publishing
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Gutsev, G. L. Mochena, M. D. Bauschlicher, Charles W. Zheng, W.-J. Thomas, O. C. Bowen, Kit H. Gutsev, G. L. Mochena, M. D. Bauschlicher, Charles W. Zheng, W.-J. Thomas, O. C. Bowen, Kit H. |
|---|---|
| author |
Gutsev, G. L. Mochena, M. D. Bauschlicher, Charles W. Zheng, W.-J. Thomas, O. C. Bowen, Kit H. |
| spellingShingle |
Gutsev, G. L. Mochena, M. D. Bauschlicher, Charles W. Zheng, W.-J. Thomas, O. C. Bowen, Kit H. The Journal of Chemical Physics Electronic and geometrical structure of Mn13 anions, cations, and neutrals Physical and Theoretical Chemistry General Physics and Astronomy |
| author_sort |
gutsev, g. l. |
| spelling |
Gutsev, G. L. Mochena, M. D. Bauschlicher, Charles W. Zheng, W.-J. Thomas, O. C. Bowen, Kit H. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.2956494 <jats:p>We have computed the electronic and geometrical structures of thirteen atom manganese clusters in all three charge states, Mn13−, Mn13+, and Mn13 by using density functional theory with the generalized gradient approximation. Our results for Mn13− are compared with our anion photoelectron spectrum of Mn13−, published in this paper. Our results for Mn13+ are compared with the previously published photoionization results of Knickelbein [J. Chem. Phys. 106, 9810 (1997)]. There is a good agreement between theoretical and experimental values of ionization and electron attachment energies.</jats:p> Electronic and geometrical structure of Mn13 anions, cations, and neutrals The Journal of Chemical Physics |
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Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
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Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_full |
Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_fullStr |
Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
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Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
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Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
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electronic and geometrical structure of mn13 anions, cations, and neutrals |
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Physical and Theoretical Chemistry General Physics and Astronomy |
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http://dx.doi.org/10.1063/1.2956494 |
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2008 |
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<jats:p>We have computed the electronic and geometrical structures of thirteen atom manganese clusters in all three charge states, Mn13−, Mn13+, and Mn13 by using density functional theory with the generalized gradient approximation. Our results for Mn13− are compared with our anion photoelectron spectrum of Mn13−, published in this paper. Our results for Mn13+ are compared with the previously published photoionization results of Knickelbein [J. Chem. Phys. 106, 9810 (1997)]. There is a good agreement between theoretical and experimental values of ionization and electron attachment energies.</jats:p> |
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| author | Gutsev, G. L., Mochena, M. D., Bauschlicher, Charles W., Zheng, W.-J., Thomas, O. C., Bowen, Kit H. |
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| description | <jats:p>We have computed the electronic and geometrical structures of thirteen atom manganese clusters in all three charge states, Mn13−, Mn13+, and Mn13 by using density functional theory with the generalized gradient approximation. Our results for Mn13− are compared with our anion photoelectron spectrum of Mn13−, published in this paper. Our results for Mn13+ are compared with the previously published photoionization results of Knickelbein [J. Chem. Phys. 106, 9810 (1997)]. There is a good agreement between theoretical and experimental values of ionization and electron attachment energies.</jats:p> |
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| spelling | Gutsev, G. L. Mochena, M. D. Bauschlicher, Charles W. Zheng, W.-J. Thomas, O. C. Bowen, Kit H. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.2956494 <jats:p>We have computed the electronic and geometrical structures of thirteen atom manganese clusters in all three charge states, Mn13−, Mn13+, and Mn13 by using density functional theory with the generalized gradient approximation. Our results for Mn13− are compared with our anion photoelectron spectrum of Mn13−, published in this paper. Our results for Mn13+ are compared with the previously published photoionization results of Knickelbein [J. Chem. Phys. 106, 9810 (1997)]. There is a good agreement between theoretical and experimental values of ionization and electron attachment energies.</jats:p> Electronic and geometrical structure of Mn13 anions, cations, and neutrals The Journal of Chemical Physics |
| spellingShingle | Gutsev, G. L., Mochena, M. D., Bauschlicher, Charles W., Zheng, W.-J., Thomas, O. C., Bowen, Kit H., The Journal of Chemical Physics, Electronic and geometrical structure of Mn13 anions, cations, and neutrals, Physical and Theoretical Chemistry, General Physics and Astronomy |
| title | Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_full | Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_fullStr | Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_full_unstemmed | Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_short | Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| title_sort | electronic and geometrical structure of mn13 anions, cations, and neutrals |
| title_unstemmed | Electronic and geometrical structure of Mn13 anions, cations, and neutrals |
| topic | Physical and Theoretical Chemistry, General Physics and Astronomy |
| url | http://dx.doi.org/10.1063/1.2956494 |