Structural and electronic properties of an [(Al2O3)4]+ cluster
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| 008 | 210128e20150701xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2711-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2711-4 | ||
| 245 | 0 | 0 | |a Structural and electronic properties of an [(Al2O3)4]+ cluster |h [Elektronische Daten] |c [Justyna Jaroszynska-Wolinska, Brady Garabato, Jahangir Alam, Asmaul Reza, Pawel Kozlowski] |
| 520 | 3 | |a Density functional theory (DFT) has been applied to investigate the structural and electronic properties of an [(Al2O3)4]+ cluster. Since there is no structural data available from experiment, the geometry of the cluster was obtained based on a model which produced the best agreement with vibrational IR-MPD data. A range of different exchange-correlation functionals were tested, and it was concluded that the best spectral agreement was produced using the CAM-B3LYP and B3LYP functionals, respectively. To further characterize the properties of the cluster, natural bond order analysis was performed, and it was concluded that an appropriate description for the system is [Al8O12]+. The frontier orbitals and spin densities of both cation and neutral systems were considered, and it was concluded that the unrestricted singlet and triplet spin densities of the neutral [Al8O12] system were nearly degenerate, representing a di-radical, with the triplet state being lower in energy. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Aluminum cluster |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a NBO |2 nationallicence | |
| 690 | 7 | |a ESP |2 nationallicence | |
| 700 | 1 | |a Jaroszynska-Wolinska |D Justyna |u Department of Civil Engineering and Architecture, Lublin University of Technology, 20-618, Lublin, Poland |4 aut | |
| 700 | 1 | |a Garabato |D Brady |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | |
| 700 | 1 | |a Alam |D Jahangir |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | |
| 700 | 1 | |a Reza |D Asmaul |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | |
| 700 | 1 | |a Kozlowski |D Pawel |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-9 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2711-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2711-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jaroszynska-Wolinska |D Justyna |u Department of Civil Engineering and Architecture, Lublin University of Technology, 20-618, Lublin, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Garabato |D Brady |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Alam |D Jahangir |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Reza |D Asmaul |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kozlowski |D Pawel |u Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-9 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||