Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Hallil, A.; Tétot, R.; Berthier, F.; Braems, Isabelle; Creuze, Jérôme

doi:10.1103/physrevb.73.165406

Cited by 61 publications

(62 citation statements)

References 41 publications

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“…This modification better reproduces the very small changes seen in oxygen charge found with DFT+U; further details can be found in refs. 56,59,60 .…”

Section: Methodsmentioning

confidence: 99%

“…in the Swamy-Gale model 57,58 . Hallil et al have corrected the deficiency in the QEq approach by changing the functional form of the covalent interactions, by 70 using a pair-functional form to describe Ti-O covalent bonds 59,60 . This provides a more responsive description of the short-range bonding terms, and allows the variable-charge advantage of the QEq scheme to be retained 60 .…”

Section: Methodsmentioning

confidence: 99%

“…Minimised TiO 2 clusters were created using the parallel tempering technique 61 with the charge equilibration (QEq) potential 59,60 . The initial positions of the ions in the cluster were randomly chosen, followed by 90 Monte Carlo simulation in an ordered series of replicas 1,2,…N.…”

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confidence: 99%

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TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation

2013

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Access to the full text of the published version may require a subscription. The clusters adsorb strongly at the surface giving adsorption energies from -2.7 eV to -6.7 eV. The resulting structures show a large number of new Ti-O bonds created between the cluster and the surface, so that the new bonds enhance the stability. The electronic density of states (EDOS) shows that the valence band edge is shifted upwards, due to new nanocluster derived states in this region, while the conduction band is unchanged and composed of the Ti 3d states from the surface. This 20 reduces the band gap over bare TiO 2 , potentially shifting light absorption into the visible region. The valence and conduction band composition of these heterostructures will favour spatial separation of electrons and holes after light excitation, thus giving improved photocatalytic properties in these novel structures. Rights © The Royal Society of Chemistry 2013. This is the Accepted Manuscript version of a published work that appeared in final form25

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“…This modification better reproduces the very small changes seen in oxygen charge found with DFT+U; further details can be found in refs. 56,59,60 .…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation

2013

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“…Most of the empirical potential calculations were performed using the QEq variable charge equilibration scheme. [19][20][21][22] This potential combines the QEq charge equilibration scheme originally proposed by Rappe and Goddard 23 with short-range potentials for the Ti-O and O-O interactions. The QEq component of the potential adjusts the ionic charges in order to minimize the sum of the ionic self-energies and a screened Coulombic energy.…”

Section: Methodsmentioning

confidence: 99%

Surface and interstitial transition barriers in rutile (110) surface growth

et al. 2009

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We present calculated surface and interstitial transition barriers for Ti, O, O-2, TiO, and TiO2 atoms and clusters at the rutile (110) surface. Defect structures involving these small clusters, including adcluster and interstitial binding sites, were calculated by energy minimization using density-functional theory (DFT). Transition energies between these defect sites were calculated using the NEB method. Additionally, a modified SMB-Q charge equilibration empirical potential and a fixed-charge empirical potential were used for a comparison of the transition energy barriers. Barriers of 1.2-3.5 eV were found for all studied small cluster transitions upon the surface except for transitions involving O-2. By contrast, the O-2 diffusion barriers along the [001] direction upon the surface are only 0.13 eV. The QEq charge equilibration model gave mixed agreement with the DFT calculations, with the barriers ranging between 0.8 and 5.8 eV

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“…Initially designed to simulate the properties of one metal (namely Al) interacting with oxygen, the Streitz and Mintmire potential was recently extended/modified to simulate many metals (Ti, Zr, Fe, Ni, Co,…) and alloys [12][13][14][15][16][17][18]. It was used to study nanocrystalline metal-oxide properties [16][17][18] or processes involved in the oxidation of metallic substrates [12,13,[19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Perron

Garruchet

Politano

et al. 2010

Journal of Physics and Chemistry of Solids

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We investigate the oxidation of nanocrystalline aluminum surfaces using molecular dynamics (MD) simulations with the variable charge model that allows charge dynamically transfer among atoms. The interaction potential between atoms is described by the electrostatic plus (Es+) potential model, which is composed of an embedded atom method potential and an electrostatic term. The simulations were performed from 300 to 750K on polycrystalline samples with a mean grain size of 5 nanometers. We mainly focused on the effect of the temperature parameter on the oxidation kinetic. The results show that, beyond a first linear regime, the kinetics follow a direct logarithmic law (governed by diffusion process) and tend to a limiting value corresponding to a thickness of ~3nm. We also characterized at 600K the effects of an external applied strain on the microstructure and the chemical composition of the oxide films formed at the surface. In particular, we obtained a partially crystalline oxide films for all temperature and we noticed a strong correlation between the degree of crystallinity of the oxide film and the oxidation temperature.

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Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutileTiO2

Cited by 61 publications

References 41 publications

TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation

TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation

Surface and interstitial transition barriers in rutile (110) surface growth

Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

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