Dataset Information

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1-6)]: An ab initio Study on Structures and Non-covalent Interaction.

ABSTRACT: Structural, thermodynamic, and vibrational characteristics of water clusters up to six water molecules incorporating a single sodium ion [Na+(H2O)n (n = 1-6)] are calculated using a comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level ab initio calculation. For n ? 4, the coordinated water molecules number for the global minimum of clusters is 4 and the outer water molecules connecting with coordinated water molecules by hydrogen bonds. The charge analysis reveals the electron transfer between sodium ions and water molecules, providing an insight into the variations of properties of O-H bonds in clusters. Moreover, the simulated infrared (IR) spectra with anharmonic correction are in good agreement with the experimental results. The O-H stretching vibration frequencies show redshifts comparing with a free water molecule, which is attributed to the non-covalent interactions, including the ion-water interaction, and hydrogen bonds. Our results exhibit the comprehensive geometries, energies, charge, and anharmonic vibrational properties of Na+(H2O)n (n = 1-6), and reveal a deeper insight of non-covalent interactions.

SUBMITTER: Wang P

PROVIDER: S-EPMC6751288 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1-6)]: An ab initio Study on Structures and Non-covalent Interaction.

Wang Pengju P Shi Ruili R Su Yan Y Tang Lingli L Huang Xiaoming X Zhao Jijun J

Frontiers in chemistry 20190912

Structural, thermodynamic, and vibrational characteristics of water clusters up to six water molecules incorporating a single sodium ion [Na+(H2O)n (n = 1-6)] are calculated using a comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level ab initio calculation. For n ≥ 4, the coordinated water molecules number for the global minimum of clusters is 4 and the outer water molecules connecti ...[more]

PMID: 31572714

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Project description:We investigated excess electron solvation dynamics in (NH3)n- ammonia clusters in the n = 8-32 size range by performing finite temperature molecular dynamics simulations. In particular, we focused on three possible scenarios. The first case is designed to model electron attachment to small neutral ammonia clusters (n ≤ ∼10) that form hydrogen-bonded chains. The excess electron is bound to the clusters via dipole bound states, and persists with a VDE of ∼160 meV at 100 K for the n = 8 cluster. The coupled nuclear and electronic relaxation is fast (within ∼100 fs) and takes place predominantly by intermolecular librational motions and the intramolecular umbrella mode. The second scenario illustrates the mechanism of excess electron attachment to cold compact neutral clusters of medium size (8 ≤ n ≤ 32). The neutral clusters show increasing tendency with size to bind the excess electron on the surface of the clusters in weakly bound, diffuse, and highly delocalized states. Anionic relaxation trajectories launched from these initial states provide no indication for excess electron stabilization for sizes n < 24. Excess electrons are likely to autodetach from these clusters. The two largest investigated clusters (n = 24 and 32) can accommodate the excess electron in electronic states that are mainly localized on the surface, but they may be partly embedded in the cluster. In the last 500 fs of the simulated trajectories, the VDE of the solvated electron fluctuates around ∼200 meV for n = 24 and ∼500 meV for n = 32, consistent with the values extrapolated from the experimentally observed linear VDE-n-1/3 trend. In the third case, we prepared neutral ammonia cluster configurations, including an n = 48 cluster, that contain possible electron localization sites within the interior of the cluster. Excess electrons added to these clusters localize in cavities with high VDEs up to 1.9 eV for n = 48. The computed VDE values for larger clusters are considerably higher than the experimentally observed photoelectric threshold energy for the solvated electron in bulk ammonia (∼1.4 eV). Molecular dynamics simulations launched from these initial cavity states strongly indicate, however, that these cavity structures exist only for ∼200 fs. During the relaxation the electron leaves the cavity and becomes delocalized, while the cluster loses its initial compactness.

Dataset Information

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1-6)]: An ab initio Study on Structures and Non-covalent Interaction.

Publications

Hydrated Sodium Ion Clusters [Na<sup>+</sup>(H<sub>2</sub>O)<sub>n</sub> (<i>n</i> = 1-6)]: An <i>ab initio</i> Study on Structures and Non-covalent Interaction.

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