Dipolar atoms, spin-paired species and the anomalous behavior of NaNaBr solutions

Xu, Long; Selloni, Annabella; Parrinello, Michele

doi:10.1016/0009-2614(89)85060-2

Cited by 22 publications

(20 citation statements)

References 15 publications

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“…As far as Na-NaBr is concerned, our computed mean coordination numbers are in good agreement with the results reported in Ref. 22, while for K-KCl, Fois and co-workers 14,15 found slightly larger values, between 3 and 4, indicating a higher probability of bipolaronic complexes. This discrepancy could be related to some basic differences in the computational schemes.…”

Section: A Pair Correlation Functionssupporting

confidence: 91%

“…Na solutions show a characteristic anomalous behavior since some properties differ significantly from those of the heavier alkali metals. 2,5,11,[21][22][23][24] In particular, the electronic conductivity has a sublinear dependence on x over a range of temperatures, a feature which is not observed in the other solutions. 2 The outline of the paper is as follows.…”

Section: Introductionmentioning

confidence: 87%

“…Xu, Selloni, and Parrinello 22 showed, by a quantum molecular dynamics method, that several features of the peculiar behavior of dilute Na-NaBr solutions can be related to the formation of dipolar atomic states that differ from the F-center-like complexes found in dilute solutions of heavier alkali metals. This dipolar atomic picture is similar to that proposed by Logan 32 and offers a simple clue to understanding the optical spectrum.…”

Section: Anomalous Behavior In Sodiummentioning

confidence: 99%

“…The second mechanism occurs via jumps which lead to dissociation of the current species and to successive recombination either in the same spatial position or in a different one. Basically, Xu, Selloni, and Parrinello 22 found that the structure of the electron states in dilute metal-metal halide solutions is not uniquely F center like but depends on the strength of the potential of the alkali-metal ions. When this potential is sufficiently strong atomiclike states with some dipolar character appear to be favored with respect to the F center.…”

Section: Anomalous Behavior In Sodiummentioning

confidence: 99%

“…This is in agreement with the results of previous simulations. 22 We can introduce the mean coordination number Z eϩ , defined as the value of the coordination function…”

Section: A Pair Correlation Functionsmentioning

confidence: 99%

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Nonmetal-metal transition in metal–molten-salt solutions

et al. 1996

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The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to study the nonmetal-metal transition in two different metal-molten-salt solutions, K x ͑KCl͒ 1Ϫx and Na x ͑NaBr͒ 1Ϫx . As the excess metal concentration is increased the electronic density becomes delocalized and percolating conducting paths are formed, making a significant dc electrical conductivity possible. This marks the onset of the metallic regime. By calculating several electronic and structural properties, remarkable differences between the two solutions are observed. The anomalous behavior of Na x ͑NaBr͒ 1Ϫx , typical of all the Na-NaX solutions, is found to be related to the strong attractive interaction between the sodium ions and the excess electrons. ͓S0163-1829͑96͒01519-6͔

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Section: A Pair Correlation Functionssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 87%

Section: Anomalous Behavior In Sodiummentioning

confidence: 99%

Section: Anomalous Behavior In Sodiummentioning

confidence: 99%

“…This is in agreement with the results of previous simulations. 22 We can introduce the mean coordination number Z eϩ , defined as the value of the coordination function…”

Section: A Pair Correlation Functionsmentioning

confidence: 99%

See 3 more Smart Citations