Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws.
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| Title: | Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws. |
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| Authors: | Ruberto, R.1,2, Pastore, G.2,3 pastore@ts.infn.it, Akdeniz, Z.4, Tosi, M. P.4 |
| Source: | Molecular Physics. 9/10/2007, Vol. 105 Issue 17/18, p2383-2392. 10p. 2 Charts, 9 Graphs. |
| Subjects: | Elastic wave diffraction, Electron diffraction, Optical diffraction, Semiconductor doping, Solution (Chemistry), Distribution (Probability theory) |
| Abstract: | Diffraction studies of the liquid structure of AlCl3, AlBr3, GaBr3 and GaI3 close to their respective freezing points have revealed fourfold coordination of the trivalent metal ions, consistent with dimeric M2X6 molecules being the dominant species. We evaluate the species-resolved pair distribution functions and liquid structure factors in all these melts by carrying out classical molecular-dynamics simulations, based on polarizable-halogen force laws that were determined on isolated molecular monomers and dimers in the gaseous phase. We also report results for mean-square displacements and diffusion coefficients of the two species in each melt. The model reproduces the main features of the total neutron-diffraction structure factors, showing peaks due to intermediate-range order and to charge and density short-range order, and accounts for the experimental data at a good quantitative level. Direct simulation of the pair distribution functions yields agreement with the diffraction data on metal-halogen and halogen-halogen bond lengths in the melt and on the stability of the first-neighbour shell of the metal ions. We examine the temperature dependence of the liquid structure in our models for GaBr3 and AlCl3 and emphasize the structural role of van der Waals interactions between the halogens. [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 27949788 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Ruberto%2C+R%2E%22">Ruberto, R.</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Pastore%2C+G%2E%22">Pastore, G.</searchLink><relatesTo>2,3</relatesTo><i> pastore@ts.infn.it</i><br /><searchLink fieldCode="AR" term="%22Akdeniz%2C+Z%2E%22">Akdeniz, Z.</searchLink><relatesTo>4</relatesTo><br /><searchLink fieldCode="AR" term="%22Tosi%2C+M%2E+P%2E%22">Tosi, M. P.</searchLink><relatesTo>4</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. 9/10/2007, Vol. 105 Issue 17/18, p2383-2392. 10p. 2 Charts, 9 Graphs. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Elastic+wave+diffraction%22">Elastic wave diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+diffraction%22">Electron diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+diffraction%22">Optical diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Semiconductor+doping%22">Semiconductor doping</searchLink><br /><searchLink fieldCode="DE" term="%22Solution+%28Chemistry%29%22">Solution (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Distribution+%28Probability+theory%29%22">Distribution (Probability theory)</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Diffraction studies of the liquid structure of AlCl3, AlBr3, GaBr3 and GaI3 close to their respective freezing points have revealed fourfold coordination of the trivalent metal ions, consistent with dimeric M2X6 molecules being the dominant species. We evaluate the species-resolved pair distribution functions and liquid structure factors in all these melts by carrying out classical molecular-dynamics simulations, based on polarizable-halogen force laws that were determined on isolated molecular monomers and dimers in the gaseous phase. We also report results for mean-square displacements and diffusion coefficients of the two species in each melt. The model reproduces the main features of the total neutron-diffraction structure factors, showing peaks due to intermediate-range order and to charge and density short-range order, and accounts for the experimental data at a good quantitative level. Direct simulation of the pair distribution functions yields agreement with the diffraction data on metal-halogen and halogen-halogen bond lengths in the melt and on the stability of the first-neighbour shell of the metal ions. We examine the temperature dependence of the liquid structure in our models for GaBr3 and AlCl3 and emphasize the structural role of van der Waals interactions between the halogens. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/00268970701651706 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 2383 Subjects: – SubjectFull: Elastic wave diffraction Type: general – SubjectFull: Electron diffraction Type: general – SubjectFull: Optical diffraction Type: general – SubjectFull: Semiconductor doping Type: general – SubjectFull: Solution (Chemistry) Type: general – SubjectFull: Distribution (Probability theory) Type: general Titles: – TitleFull: Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Ruberto, R. – PersonEntity: Name: NameFull: Pastore, G. – PersonEntity: Name: NameFull: Akdeniz, Z. – PersonEntity: Name: NameFull: Tosi, M. P. IsPartOfRelationships: – BibEntity: Dates: – D: 10 M: 09 Text: 9/10/2007 Type: published Y: 2007 Identifiers: – Type: issn-print Value: 00268976 Numbering: – Type: volume Value: 105 – Type: issue Value: 17/18 Titles: – TitleFull: Molecular Physics Type: main |
| ResultId | 1 |
