Interatomic potentials for SiO2

Sanders, M. J.; Leslie, Maurice; Catlow, C. Richard A.

doi:10.1039/c39840001271

Cited by 557 publications

(487 citation statements)

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“…Sawamoto et al (1984), Ahrens (1995, Kumazawa and Anderson (1969), and Zha et al (1997). "Previous model" refers to model of Sanders et al (1984) and Lewis and Catlow (1985) …”

Section: Discussionmentioning

confidence: 99%

“…To this end the model follows the general approach taken by Sanders et al (1984) and Lewis and Catlow (1985) to produce their successful and transferable potential model, sometimes called 'THB1' in the literature. In common with this earlier model, interactions between atoms consist of a Coulomb term with atoms given formal charges, short-range Buckingham type interactions, a shell model to account for oxygen polarizability and a three-body term to account for repulsion between Si-O covalent bonds in silicate tetrahedra.…”

Section: Methodsmentioning

confidence: 99%

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Simulation of screw dislocations in wadsleyite

Walker

2009

Phys Chem Minerals

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“…Sawamoto et al (1984), Ahrens (1995, Kumazawa and Anderson (1969), and Zha et al (1997). "Previous model" refers to model of Sanders et al (1984) and Lewis and Catlow (1985) …”

Section: Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Simulation of screw dislocations in wadsleyite

Walker

2009

Phys Chem Minerals

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“…Initial geometries for the reconstructed surfaces were generated with the GULP code, 42 employing Si and O potentials from Sanders et al 25 augmented with parameters for the silanol group determined by de Leeuw et al, 20 while constraining the cell parameters to those of the bulk structure at the respective DFT level.…”

Section: Computational Detailsmentioning

confidence: 99%

Structure and stability of the (001) α-quartz surface

Goumans

Wander

Brown

et al. 2007

Phys. Chem. Chem. Phys.

203

222

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Structure and stability of the (001) alpha-quartz surface Article (Published Version) http://sro.sussex.ac.uk Goumans, T P M, Wander, Adrian, Brown, Wendy A and Catlow, C Richard A (2007) Structure and stability of the (001) alpha-quartz surface. Physical Chemistry Chemical Physics, 9 (17). 2146 -2152 . ISSN 1463 This version is available from Sussex Research Online: http://sro.sussex.ac.uk/48679/ This document is made available in accordance with publisher policies and may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher's version. Please see the URL above for details on accessing the published version. Copyright and reuse:Sussex Research Online is a digital repository of the research output of the University.Copyright and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable, the material made available in SRO has been checked for eligibility before being made available.Copies of full text items generally can be reproduced, displayed or performed and given to third parties in any format or medium for personal research or study, educational, or not-for-profit purposes without prior permission or charge, provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way.Structure and stability of the (001) The structure and surface energies of the cleaved, reconstructed, and fully hydroxylated (001) a-quartz surface of various thicknesses are investigated with periodic density functional theory (DFT). The properties of the cleaved and hydroxylated surface are reproduced with a slab thickness of 18 atomic layers, while a thicker 27-layer slab is necessary for the reconstructed surface. The performance of the hybrid DFT functional B3LYP, using an atomic basis set, is compared with the generalised gradient approximation, PBE, employing plane waves. Both methodologies give similar structures and surface energies for the cleaved and reconstructed surfaces, which validates studying these surfaces with hybrid DFT. However, there is a slight difference between the PBE and B3LYP approach for the geometry of the hydrogen bonded network on the hydroxylated surface. The PBE adsorption energy of CO on a surface silanol site is in good agreement with experimental values, suggesting that this method is more accurate for hydrogen bonded structures than B3LYP. New hybrid functionals, however, yield improved weak interactions. Since these functionals also give superior activation energies, we recommend applying the new functionals to contemporary issues involving the silica surface and adsorbates on this surface.

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“…[1][2][3][4][5][6][7][8][9] These FFs have been successful in providing valuable insight into the structures 10,11 and have been used to simulate interactions of silicon oxides with organic compounds. 12,13 However, such empirical FFs are generally reliable only near equilibrium with fixed bond orders and fixed charges designed specifically for a limited range of silicon oxide morphologies, reducing the transferability to new structures.…”

Section: Introductionmentioning

confidence: 99%

ReaxFF_SiO Reactive Force Field for Silicon and Silicon Oxide Systems

et al. 2003

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To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the ReaxFF SiO , reactive force field. The parameters for this force field were obtained from fitting to the results of quantum chemical (QC) calculations on the structures and energy barriers for a number of silicon oxide clusters and on the equations of state for condensed phases of Si and SiO 2 from QC. We expect that ReaxFF SiO will allow accurate dynamical simulations of bond breaking processes in large silicon and silicon oxide systems. ReaxFF SiO is based closely on the potential functions of the ReaxFF CH reactive force field for hydrocarbons, so that it should also be useful for describing reactions of organics with Si and SiO 2 systems.

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Interatomic potentials for SiO2

Abstract: Interatomic potentials, which include bond-bending terms, allow us to model accurately the properties of &-quartz and the structures of other polymorphs of Si02.

Cited by 557 publications

References 1 publication

Simulation of screw dislocations in wadsleyite

Simulation of screw dislocations in wadsleyite

Structure and stability of the (001) α-quartz surface

ReaxFF_SiO Reactive Force Field for Silicon and Silicon Oxide Systems

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Interatomic potentials for SiO2

Abstract: Interatomic potentials, which include bond-bending terms, allow us to model accurately the properties of &-quartz and the structures of other polymorphs of Si02.

Cited by 557 publications

References 1 publication

Simulation of screw dislocations in wadsleyite

Simulation of screw dislocations in wadsleyite

Structure and stability of the (001) α-quartz surface

ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems

Contact Info

Product

Resources

About

ReaxFF_SiO Reactive Force Field for Silicon and Silicon Oxide Systems