Finding stable α-quartz (0001) surface structures via simulations

Chen, Yun-Wen; Cao, Chao; Cheng, Hai‐Ping

doi:10.1063/1.3021398

Cited by 51 publications

(70 citation statements)

References 18 publications

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“…The structure of the α-quartz bulk is known 34 and has also been calculated earlier. [35][36][37][38][39] To start with, we have optimized the α-quartz bulk structure using the ADF-BAND code with a couple of different E ex and compared results with those from the CASTEP calculations 25 , as well as with experimental values ( Table 1). The present PBE ADF-BAND data agree rather well with the PBE CASTEP ones 25 and with experimental values.…”

Section: Resultsmentioning

confidence: 99%

A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

Pershina

2016

Phys. Chem. Chem. Phys.

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Relativistic periodic calculations of adsorption energies of group-12 elements Hg and Cn and group-14 elements Pb and Fl on a hydroxylated (001) α-quartz surface at different adsorbate coverage have been performed using the ADF-BAND program. Results for the (4 × 4) supercell, being in good agreement with gas-phase chromatography experimental data for adsorption of Hg and Pb on quartz at zero coverage, indicate that Cn and Fl should not interact with the silicon oxide at room temperature. However, their moderately strong interaction with gold is expected. The reason for the non-interaction of Cn and Fl with SiO2 is strong relativistic effects on their valence electron shells.

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Section: Resultsmentioning

confidence: 99%

A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

Pershina

2016

Phys. Chem. Chem. Phys.

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“…20,30 In addition to 1 × 1 peaks, Steurer et al 21 also observed weak 2 × 2 peaks in helium diffraction experiments, which was assigned to alternating 2 × 1 patches. 27 Our simulations found that the 2 × 1 surface is more stable by 0.03 eV per surface SiO 2 group. Because the energy difference between the two surfaces is within the DFT error, we have studied both the 1 × 1 and 2 × 1 structures.…”

Section: Modelsmentioning

confidence: 91%

Hydrogen Abstraction Energies and Ammonia Binding to BEA, ZSM-5, and α-Quartz Doped with Al, Sc, B, or Ga

Agarwal

Metiu

2015

J. Phys. Chem. C

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Density functional theory is used to determine differences in hydrogen abstraction and ammonia binding energies between two zeolites (BEA and MFI-type) and two α-quartz surfaces doped with Al, B, Sc, or Ga. One of the questions we wanted to answer is whether the fact that zeolite cages are made of a silica monolayer plays any role in their catalytic activity. We find no important difference. Doped α-quartz has acid hydroxyls such as those in zeolites; however, their density is very low, and doped quartz is not a shape selective catalyst. Therefore, the doped silica examined here is an inferior acid catalyst when compared to BEA or MFI.

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“…Several authors investigated numerically the chemisorption of atoms and molecules on freshly cleaved crystalline surfaces under high vacuum conditions. However, such cleaved surfaces are covered with highly reactive under‐coordinated atoms that either get immediately passivated under the ambient conditions or disappear as a result of surface reconstruction . As a result, the nature and the density of active sites on real disordered surfaces exposed to reactive fluxes may differ significantly from the predictions of ab‐initio calculation .…”

Section: Model Formulationmentioning

confidence: 99%

Deterministic and Monte Carlo methods for simulation of plasma‐surface interactions

Marinov

Teixeira

Guerra

2016

Plasma Processes & Polymers

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Two approaches to the modeling of surface kinetics in reactive plasmas are discussed. Coarse‐grained deterministic models incorporate rate balance equations for coverages of surface active sites. They are computationally effective and can be readily coupled to reactor‐scale plasma simulations. In the kinetic Monte Carlo (KMC) approach, the time evolution of a gas‐lattice system consisting of a large number of particles is described. Although being more demanding computationally, KMC algorithms are exact, allow a straightforward description of distributions of surface reactivity and help bridging the gap between simulations on atomic and macroscopic scales. In this paper, theoretical and practical aspects of deterministic and KMC modeling of plasma‐surface interactions are discussed taking O recombination on silica as a model system.

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Finding stable α-quartz (0001) surface structures via simulations

Cited by 51 publications

References 18 publications

A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

Hydrogen Abstraction Energies and Ammonia Binding to BEA, ZSM-5, and α-Quartz Doped with Al, Sc, B, or Ga

Deterministic and Monte Carlo methods for simulation of plasma‐surface interactions

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