NDLI: Structure and Stability of the Li$^{+}$Xe$_{n}$ and LiXe$

Content Provider	Springer Nature Link
Author	Al Ahmari, M. Saidi, S. Dhiflaoui, J. Hassen, F. Berriche, Hamid
Copyright Year	2014
Abstract	We have studied the structure and stability of the ionic Li$^{+}$Xe$_{n}$ and neutral LiXe$_{n}$ (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 V$_{Xe−Xe}$ potentials have been fitted by Tang and Toennies and Lennard-Jones (LJ) forms, respectively. The structure of LiXe$_{n}$ 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 LiXe$_{n}$ optimized geometry is, then, used for one electron self consistent filed calculation of the only alkali valence electron interacting with the Li$^{+}$Xe$_{n}$ cluster. In order to determine the geometry of Li$^{+}$Xe$_{n}$ and LiXe$_{n}$ 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$^{+}$Xe$_{n}$, that n = 4, 6, 10, 14, 16, 18, 20, 22, 24, 26, 28 and 30 are the most stable structures.
Starting Page	913
Ending Page	924
Page Count	12
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	26
Issue Number	3
e-ISSN	15728862
Language	English
Publisher	Springer US
Publisher Date	2014-09-18
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ionized and neutral clusters Basin hopping method Magic numbers SCF calculations Xe and Li atoms Catalysis Inorganic Chemistry Physical Chemistry Nanochemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

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