Global minimum search via annealing: Nanoscale gold clusters

Andreeva, Nadezhda A.; Chaban, Vitaly V.

doi:10.1016/j.cplett.2015.01.026

Cited by 21 publications

(18 citation statements)

References 32 publications

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“…Although the agreement between different computational approaches (for instance, empirical-potential molecular dynamics and density functional theory based molecular dynamics) 2,14 d o e s n o t s e e m t o b e a c h i e v e d , t h e e x i s t i n g r e s u l t s f o s t e r d i s c u s s i o n a n d understanding of these complicated ion-molecular systems. In turn, the structure and solvation of anions, such as BF 4 - [17][18][19][20] provides a comprehensive tool offering an electronic-structure level of description of every system. Thanks to intelligently parameterized integrals in PM7, [21][22][23][24] PM7-MD performs more efficiently than density functional theory powered molecular dynamics simulations in terms of computational cost.…”

Section: Introductionmentioning

confidence: 99%

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane

Chaban

2015

J Mol Model

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Abstract.Electrolyte solutions based on the propylene carbonate (PC)-dimethoxyethane (DME) mixtures are of significant importance and urgency due to emergence of lithium-ion batteries.Solvation and coordination of the lithium cation in these systems have been recently attended in detail.However, analogous information concerning anions (tetrafluoroborate, hexafluorophosphate) is still missed. This work reports PM7-MD simulations (electronicstructure level of description) to include finite-temperature effects on the anion solvation regularities in the PC-DME mixture. The reported result evidences that the anions appear weakly solvated. This observation is linked to the absence of suitable coordination sites in the solvent molecules. In the concentrated electrolyte solutions, both BF 4 -and PF 6 -prefer to exist as neutral ion pairs (LiBF 4 , LiPF 6 ).

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Section: Introductionmentioning

confidence: 99%

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane

Chaban

2015

J Mol Model

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“…In a related approach known as Basin-hopping Monte Carlo, configurations are geometry optimized after the Monte Carlo move, have permitted study of larger 55 atom clusters of Ag and Ag/Pd mixtures when combined with a simplified Lennard-Jones force field 46 or around 33 atom Pt-alloy clusters when a mixture of tight-binding, semi-empirical approaches and DFT are used 47 . Simulated annealing molecular dynamics, in which systems are heated and then slowly-cooled, combined with semi-empirical or classical molecular dynamics has permitted study of larger 50 atom gold clusters 48 or up to 160 atoms of stoichiometric ZnS 49 .…”

Section: Introductionmentioning

confidence: 99%

Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics

2015

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We employ high-temperature ab initio molecular dynamics (AIMD) as a sampling approach to discover low-energy, semiconducting, indium phosphide nanostructures. Starting from under-coordinated models of InP (e.g. a single layer of InP (111)), rapid rearrangement into a stabilized, higher-coordinate but amorphous cluster is observed across the size range considered (In 3 P 3 to In 22 P 22 ). These clusters exhibit exponential decrease in energy per atom with system size as effective coordination increases, which we define through distance-cutoff coordination number assignment and partial charge analysis. The sampling approach is robust to initial configuration choice as consistent results are obtained when alternative crystal models or computationally efficient generation of structures from sequential addition and removal of atoms are employed. This consistency is observed across the 66 structures compared here, and even when as many as five approaches are compared, the average difference in energy per pair of atoms in these structures is only 1.5 kcal/mol at a given system size. Interestingly, the energies of these amorphous clusters are lower than geometry optimized spherical models of bulk InP typically used for simulations of quantum dots. Favorable energetics appear correlated to highlycoordinated indium and phosphorus with coordination numbers up to five and seven, respectively, as well as formation of phosphorus-phosphorus bonds.2

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“…Unfortunately, cost of parametrization increases exponentially with the number of atom types in the system. PM7-MD was successfully applied to nanostructures, 36,41 gas capture, 42 ion-molecular systems, 39 competitive solvation, 35,37 achieving quantitative agreement with the available experimental data, where applicable. Accuracy of PM7-MD applying particularly to the present work was validated through a parallel description of a simple ion-molecular system by the M11 hybrid density functional theory (HDFT), 43 the Møller-Plesset second-order perturbation theory (MP2), 44 and PM7.…”

Section: Pm7-md Is An Ideal Tool For Simulation Of Many-component Sysmentioning

confidence: 86%

Solvation of the morpholinium cation in acetonitrile. Effect of an anion

Chaban

Andreeva²

2016

J Mol Model

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Abstract. Ionic liquids constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ionic liquids (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable electrolyte systems for electrochemistry. We investigate local structures of protic and propton-free morpholinium cations in acetonitrile (ACN) using semi-empirical molecular dynamics (MD) simulations. An impact of an anion (acetate) on the cation solvation regularities is discussed. Unlike oxygen, nitrogen of the morpholine ring is a strong electrophilic binding center. This site is responsible for the interactions of the cation with the solvent and with the anion. In protic MBILs, the role of nitrogen is delegated to the proton, which is linked to nitrogen. The acetate anion weakens solvation of the cation due to occupation of space near nitrogen or proton. The analysis reveals a favorable solvation of MBILs in ACN, which is a prerequisite for a new high-performance electrolyte system. The reported structural data are validated through a point-to-point comparison with the MP2 post-Hartree-Fock theory.

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Global minimum search via annealing: Nanoscale gold clusters

Cited by 21 publications

References 32 publications

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane

Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics

Solvation of the morpholinium cation in acetonitrile. Effect of an anion

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