Ion‐Size Effects in the Growth Sequences of Metal‐Ion‐Doped NobleGas Clusters

Lüder, Christian; Prekas, Dimitris; Velegrakis, Michalis

doi:10.1155/1997/49504

Cited by 44 publications

(24 citation statements)

References 16 publications

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“…The relative stability of the ionic clusters was studied by calculating the energy per xenon atoms, the first and the second derivatives. It was shown that the structures of n = 4, 6, 10, 14,16,18,20,22,24,26,28 and 30 are relatively stable and these integer numbers correspond to the magic numbers.…”

Section: Resultsmentioning

confidence: 99%

“…Kr n and Rb ? Ar n small clusters [16][17][18] and we have determined their equilibrium structures. Martyna et al [10] have studied the LiXe n and CsXe n clusters using the path integral calculations at a temperature of 50 K. Boatz et al [9] studied the NaAr n clusters and analyzed the shifts corresponding to the 3p excited states of sodium in an argon matrix.…”

Section: Introductionmentioning

confidence: 99%

“…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. …”

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confidence: 99%

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Structure and Stability of the Li+Xen and LiXen Clusters

et al. 2014

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structure and Stability of the Li+Xen and LiXen Clusters

et al. 2014

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“…For the latter, mass spectrometry has been the primary tool of investigation, giving insight into the special stabilities or "magic numbers" identified from higher abundances. The relative chemical complexity of those compounds is manifested on the possible variations of the special stabilities upon changing the embedding rare gas 17 or the impurity, 14,16 which for singly cationic impurities is understood on the basis of the ratio between ionic radii. 21 Beyond mass spectrometry, the photodynamics could be addressed in dedicated photofragmentation experiments, as in the case of Sr + Ar n (n ≤ 8).…”

Section: Introductionmentioning

confidence: 99%

Many-body effects on the structures and stability of Ba2+Xen (n = 1–39, 54) clusters

Abdessalem

Habli

Ghalla

et al. 2014

The Journal of Chemical Physics

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The structures and relative stabilities of mixed Ba(2+)Xe(n) (n = 1-39, 54) clusters have been theoretically studied using basin-hopping global optimization. Analytical potential energy surfaces were constructed from ab initio or experimental data, assuming either purely additive interactions or including many-body polarization effects and the mutual contribution of self-consistent induced dipoles. For both models the stable structures are characterized by the barium cation being coated by a shell of xenon atoms, as expected from simple energetic arguments. Icosahedral packing is dominantly found, the exceptional stability of the icosahedral motif at n = 12 being further manifested at the size n = 32 where the basic icosahedron is surrounded by a dodecahedral cage, and at n = 54 where the transition to multilayer Mackay icosahedra has occurred. Interactions between induced dipoles generally tend to decrease the Xe-Xe binding, leading to different solvation patterns at small sizes but also favoring polyicosahedral growth. Besides attenuating relative energetic stability, many-body effects affect the structures by expanding the clusters by a few percents and allowing them to deform more.

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“…This review will focus on the evolution of cluster properties as a function of the number of bound polar solvent molecules. Therefore, a number of interesting topics, including high resolution spectroscopy [20,21,36] and studies of metal ion-rare gas complexes [37][38][39][40][41][42][43][44][45][46][47][48][49][50][51] will therefore not be covered in this article. The experimental results will also be discussed in the context of ab initio calculations that explore ground state geometries, excited state energetics, and electron density distributions in ground and excited states.…”

Section: Introductionmentioning

confidence: 99%

Size-dependent reactivity in open shell metal-ion polar solvent clusters: spectroscopic probes of electronic-vibration coupling, oxidation and ionization

Farrar

2003

International Reviews in Physical Chemistry

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This review considers the spectroscopy and structure of clusters formed by stepwise addition of polar solvent molecules such as NH 3 , H 2 O, and CH 3 OH to effective one-electron chromophores that include the singly-charged alkaline earth cations Mg þ , Ca þ , and Sr þ ; atomic sodium; and the Rydberg molecule NH 4 . The absorption of photons by such species results in initial electronic excitation, followed by energy transfer to vibrational degrees of freedom, ultimately leading to dissociation. Experimental data are presented to support this electronic-tovibrational energy transfer mechanism. Wavelength-dependent photodissociation signals for all of these species exhibit a similar size-dependence in which large spectral red shifts are observed as the first solvation shell fills. An examination of ab initio calculations on a number of related systems, as well as theoretical models for charge transfer, suggests that non-covalent interactions of solvent molecules with the single valence electron of the cluster core lead to spontaneous ionization of the core with increasing cluster size. The process is analogous to the formation of solvated electrons in condensed phases. The collective results suggest that within the broad topic of solvation and the formation of solutions, clusters can provide a linkage between the properties of the gas phase and those of condensed phases.

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Ion‐Size Effects in the Growth Sequences of Metal‐Ion‐Doped NobleGas Clusters

Cited by 44 publications

References 16 publications

Structure and Stability of the Li+Xen and LiXen Clusters

Structure and Stability of the Li+Xen and LiXen Clusters

Many-body effects on the structures and stability of Ba2+Xen (n = 1–39, 54) clusters

Size-dependent reactivity in open shell metal-ion polar solvent clusters: spectroscopic probes of electronic-vibration coupling, oxidation and ionization

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