Structure and energetics of LiF chains as a model for low dimensional alkali halide nanocrystals

Bichoutskaia, Elena; Pyper, N.C.

doi:10.1016/j.cplett.2006.03.043

Cited by 9 publications

(8 citation statements)

References 23 publications

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Section: Introductionmentioning

confidence: 99%

“…They can also be helpful in the interpretation of experiments by providing details of the geometrical configurations and of the electronic density distribution. The structure of LiF chains and of LiF clusters have been analyzed theoretically at different levels, − e.g., ab initio calculations using the Hartree−Fock method, , a perturbed ion model, and density functional theory (DFT). , In particular, the three-atom member structure, (LiF)Li + , was predicted to be linear. , Aguado et al have found that the magic numbers for all alkali halides are n = 4, 6, and 9 independently of the specific ground-state geometry . Yokoyama et al and Haketa et al, using DFT calculations, proposed several structures for the (LiF) n Li 0 and (LiF) n Li + clusters, n = 1−4, and remarked that (LiF)Li 0 stability is achieved either for the F nucleus in between the two Li nuclei or in one extremity of the molecule, while for larger structures ( n > 2) the odd electron is always localized.…”

Section: Introductionmentioning

confidence: 99%

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A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target

et al. 2009

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The positive and neutral clusters produced by the impact of approximately 60 MeV (252)Cf fission fragments on a LiF polycrystalline target are analyzed. The positive ion spectrum is dominated by the (LiF)(n)Li(+) series, n = 0-7, exhibiting a total yield 2 orders of magnitude higher than that of the (LiF)(n)(+) series. The yield for the dominant (LiF)(n)Li(+) series decreases roughly as exp(-kn), where k approximately 0.9 for n = 0-3 and k approximately 0.6 for the heavier clusters (n = 4-9), while the yield of the (LiF)(n)(+) series also decreases exponentially as n increases with k approximately 0.6. Theoretical calculations were performed for the (LiF)(n)Li(0), (LiF)(n)Li(+), and (LiF)(n)(0) series for n up to 9. For the smaller clusters the structures first obtained with a genetic algorithm generator were further optimized at the DFT/B3LYP/6-311+G(3df), DFT/B3LYP/LACV3P*, and MP2/LACV3P* levels of theory. An energy criterion is used for a proper taxonomic description of the optimized cluster isomers. Cluster properties such as fragmentation energy and stability are discussed for the proposed configurations. The results show that for all three series the most stable isomers present a linear structure for small cluster size (n = 1-3), while cubic cells or polyhedral structures are preferred for larger cluster sizes (n = 4-9). Fragmentation energy results suggest that a desorbed excited (LiF)(n)Li(+) ion preferentially dissociates via a cascade of (LiF)(n)(0) units, in agreement with the slope modification in the exponential decay of the (LiF)(n)Li(+) ion abundances for n > or = 3.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target

et al. 2009

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“…Subsequent computational studies ,, investigated the growth and stability of different isomers of LiF clusters by sequential stacking of cubic or ring building blocks leading to the formation of cuboid and ringlike structures. LiF growth mode using a chain building block has also been attempted leading to the formation of low-dimensional nanocrystals . It is worth noting that bulk LiF crystalizes in the cubic NaCl type structure with a lattice parameter of 4.03 Å, leading to the speculation that a cuboid growth mode might be the most favorable.…”

Section: Introductionmentioning

confidence: 99%

“…LiF growth mode using a chain building block has also been attempted leading to the formation of low-dimensional nanocrystals. 11 It is worth noting that bulk LiF crystalizes in the cubic NaCl type structure with a lattice parameter of 4.03 Å, leading to the speculation that a cuboid growth mode might be the most favorable. Interestingly, most of the previous investigations agreed that neutral isomers of Li n F n clusters prefer the ringlike growth mode with rare emergence of the cuboid structures at specific cluster sizes.…”

Section: Introductionmentioning

confidence: 99%

“…The nucleation and growth of inorganic crystals have been the focus of a large number of experimental − and theoretical − investigations since the early 80s. Within the family of alkali halides, for example, the growth of LiF interested several research communities − because of its great potential in optics, optoelectronics, nuclear reactors, and energy storage applications.…”

Section: Introductionmentioning

confidence: 99%

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Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components

et al. 2018

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The complexity of the solid electrolyte interphase (SEI) in lithium-ion batteries with graphitic electrodes has triggered extensive research efforts because of its crucial role on the lifetime of the battery. The SEI layer is composed of organic and inorganic species, resultant from the electrolyte decomposition at the electrode–electrolyte interface upon the first cycles of the battery. A stable SEI layer is essential to maintain the chemical and mechanical stability of the electrode as well as the electrochemical stability of the electrolyte in order to prevent further irreversible capacity loss. This work uses computational crystal structure prediction genetic evolutionary algorithms to simulate the nucleation, growth, and aggregation of the inorganic products forming the SEI mosaic film. In depth investigation of the growth mechanisms of LiF and Li2CO3 starting from the first nucleation seeds is undertaken. The cluster-stacking and layer-by-layer SEI growth on the graphite surface as well as near-shore SEI layer cluster aggregation growth mode are shown to be strongly dependent on the electrode degree of lithiation and nature of surface termination groups. Comparison among the various growth modes suggests that the most likely scenario is a mixed mode: small clusters may be formed in near-shore locations and migrate toward the surface during cycling, while nucleation and growth at the surface may also exist. This mixed mode of growth is consistent with a heterogeneous “mosaic” SEI picture suggested in the literature.

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Preparation and dielectric properties of oxide added NaCl–KCl polycrystals

Priya

Mahadevan

2008

Physica B: Condensed Matter

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Structure and energetics of LiF chains as a model for low dimensional alkali halide nanocrystals

Cited by 9 publications

References 23 publications

A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target

A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target

Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components

Preparation and dielectric properties of oxide added NaCl–KCl polycrystals

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