caa a22 4500 605511578 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2711-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2711-4 Structural and electronic properties of an [(Al2O3)4]+ cluster [Elektronische Daten] [Justyna Jaroszynska-Wolinska, Brady Garabato, Jahangir Alam, Asmaul Reza, Pawel Kozlowski] 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. Springer-Verlag Berlin Heidelberg, 2015 Aluminum cluster nationallicence DFT nationallicence NBO nationallicence ESP nationallicence Jaroszynska-Wolinska Justyna Department of Civil Engineering and Architecture, Lublin University of Technology, 20-618, Lublin, Poland aut Garabato Brady Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut Alam Jahangir Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut Reza Asmaul Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut Kozlowski Pawel Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-9 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2711-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2711-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jaroszynska-Wolinska Justyna Department of Civil Engineering and Architecture, Lublin University of Technology, 20-618, Lublin, Poland aut NATIONALLICENCE 700 1- Garabato Brady Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut NATIONALLICENCE 700 1- Alam Jahangir Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut NATIONALLICENCE 700 1- Reza Asmaul Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut NATIONALLICENCE 700 1- Kozlowski Pawel Department of Chemistry, University of Louisville, 40292, Louisville, KY, USA aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-9 1610-2940 21:7<1 2015 21 894