caa a22 4500 606181334 CHVBK 20210128100810.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s10876-014-0780-7 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0780-7 Structure and Stability of the Li+Xen and LiXen Clusters [Elektronische Daten] [M. Al-Ahmari, S. Saidi, J. Dhiflaoui, F. Hassen, Hamid Berriche] We have studied the structure and stability of the ionic Li+Xen and neutral LiXen (n=1-35) small clusters. The potential energy surface of the ionic cluster is described using additive potentials, which represent the pair interactions taken from the best available coupled cluster ab initio calculations. The V Li + Xe and VXe−Xe potentials have been fitted by Tang and Toennies and Lennard-Jones (LJ) forms, respectively. The structure of LiXen neutral clusters have been investigated using a model potential and ab initio calculations. We have used the Li+Xe potential in its ground state and fitted to the Tang and Toennies formula. The LiXen optimized geometry is, then, used for one electron self consistent filed calculation of the only alkali valence electron interacting with the Li+Xen cluster. In order to determine the geometry of Li+Xen and LiXen clusters and their isomers, the potential energy surface has been explored by the Monte Carlo basin Hopping method. Their relative stability was studied by evaluating the energy and the energy differences as function of number n of Xenon atoms in clusters. It was shown, for Li+Xen, that n=4, 6, 10, 14, 16, 18, 20, 22, 24, 26, 28 and 30 are the most stable structures. Springer Science+Business Media New York, 2014 Ionized and neutral clusters nationallicence Basin hopping method nationallicence Magic numbers nationallicence SCF calculations nationallicence Xe and Li atoms nationallicence Al-Ahmari M. Physics Department, College of Science, King Khalid University, P. O. Box 9004, Abha, Saudi Arabia aut Saidi S. Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir, Avenue de l'Environnement, 5019, Monastir, Tunisia aut Dhiflaoui J. Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir, Avenue de l'Environnement, 5019, Monastir, Tunisia aut Hassen F. Physics Department, College of Science, King Khalid University, P. O. Box 9004, Abha, Saudi Arabia aut Berriche Hamid Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir, Avenue de l'Environnement, 5019, Monastir, Tunisia aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 913-924 1040-7278 26:3<913 2015 26 10876 https://doi.org/10.1007/s10876-014-0780-7 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/s10876-014-0780-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Al-Ahmari M. Physics Department, College of Science, King Khalid University, P. O. Box 9004, Abha, Saudi Arabia aut NATIONALLICENCE 700 1- Saidi S. Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir, Avenue de l'Environnement, 5019, Monastir, Tunisia aut NATIONALLICENCE 700 1- Dhiflaoui J. Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir, Avenue de l'Environnement, 5019, Monastir, Tunisia aut NATIONALLICENCE 700 1- Hassen F. Physics Department, College of Science, King Khalid University, P. O. Box 9004, Abha, Saudi Arabia aut NATIONALLICENCE 700 1- Berriche Hamid Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir, Avenue de l'Environnement, 5019, Monastir, Tunisia aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 913-924 1040-7278 26:3<913 2015 26 10876