First principles methods using CASTEP

Clark, S. J.; Segall, Matthew D.; Pickard, Chris J.; Hasnip, Phil; Probert, Matt; Refson, Keith; Payne, Mike C.

doi:10.1524/zkri.220.5.567.65075

Cited by 10,415 publications

(6,981 citation statements)

References 20 publications

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“…The majority of the spectrum corresponds to a single nitrogen site (the two sites in the molecule are equivalent in the crystal structure) 12 with C Q = 3.47 MHz and asymmetry parameter Z Q = 0.31. These parameters are in reasonably good agreement with values predicted using the CASTEP software 13 (C Q = À3.86 MHz and Z Q = 0.28, details of these simulations can also be found elsewhere). 11 This is by far the widest 14 N NMR spectrum reported to date.…”

supporting

confidence: 82%

Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics

O’Dell

Ratcliffe

2010

Chem. Commun.

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supporting

confidence: 82%

Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics

O’Dell

Ratcliffe

2010

Chem. Commun.

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“…Secondly, the E' and A' 1 degenerated peak for the WSe2 shows a blue-shift as shown in Figure In order to further investigate the main features observed in the experimental Raman spectra of the MoS2/WSe2 junction, density functional theory (DFT) and density functional perturbation theory (DFPT) calculations were carried out using the plane wave code CASTEP as implemented in the Materials Studio package. 38 A hexagonal unit cell with one layer of MoS2 and another of WSe2 arranged in an AB stacking was considered under the local density approximation (LDA). In order to provide a reasonable description of the van der Waals interaction, we have considered a dispersion correction for LDA (LDA-D).…”

Section: Resultsmentioning

confidence: 99%

Spectroscopic Signatures for Interlayer Coupling in MoS₂–WSe₂ van der Waals Stacking

et al. 2014

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Stacking of MoS 2 and WSe 2 monolayers is conducted by transferring triangular MoS 2 monolayers on top of WSe 2 monolayers, all grown by chemical vapor deposition (CVD).Raman spectroscopy and photoluminescence (PL) studies reveal that these mechanically stacked monolayers are not closely coupled, but after a thermal treatment at 300 °C, it is possible to produce van der Waals solids consisting of two interacting transition metal dichalcogenide (TMD) monolayers. The layer-number sensitive Raman out-of-plane mode A 2 1g for WSe 2 (309 cm À1 ) is found sensitive to the coupling between two TMD monolayers. The presence of interlayer excitonic emissions and the changes in other intrinsic Raman modes such as E 00 for MoS 2 at 286 cm À1 and A 2 1g for MoS 2 at around 463 cm À1 confirm the enhancement of the interlayer coupling.

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“…DFT calculations were performed with periodic boundary conditions using the Castep package in Materials Studio (Accelrys, San Diego, CA). 15 A planewave cutoff energy of 340 eV was selected during the calculations. 16 Ultrasoft pseudopotentials were used in the treatment of core electrons.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Insights from Arsenate Adsorption on Rutile (110): Grazing-Incidence X-ray Absorption Fine Structure Spectroscopy and DFT+U Study

Hu²,

Duan³

et al. 2014

J. Phys. Chem. A

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Insights into the bonding of As(V) at the metal oxide/aqueous interface can further our understanding of its fate and transport in the environment. The motivation of this work is to explore the interfacial configuration of As(V) on single crystal rutile (110) using grazing-incidence X-ray absorption fine structure spectroscopy (GI-XAFS) and planewave density functional calculations with on-site repulsion (DFT+U). In contrast to the commonly considered corner-sharing bidentate binuclear structure, tetrahedral As(V) binds as an edge/corner-sharing tridentate binuclear complex on rutile (110), as evidenced by observation of three As−Ti distances at 2.83, 3.36, and 4.05 Å. In agreement with the GI-XAFS analysis, our DFT+U calculations for this configuration resulted in the lowest adsorption energy among five possible alternatives. In addition, the electron density difference further demonstrated the transfer of charge between surface Ti atoms and O atoms in AsO 4 . This charge transfer consequently induced the formation of a chemical bond, which is also confirmed by the partial density of states analysis. Our results may shed new light on coupling the GI-XAFS and DFT approaches to explore molecular-scale adsorption mechanisms on single crystal surfaces.

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First principles methods using CASTEP

Cited by 10,415 publications

References 20 publications

Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics

Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics

Spectroscopic Signatures for Interlayer Coupling in MoS₂–WSe₂ van der Waals Stacking

Insights from Arsenate Adsorption on Rutile (110): Grazing-Incidence X-ray Absorption Fine Structure Spectroscopy and DFT+U Study

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First principles methods using CASTEP

Cited by 10,415 publications

References 20 publications

Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics

Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics

Spectroscopic Signatures for Interlayer Coupling in MoS2–WSe2 van der Waals Stacking

Insights from Arsenate Adsorption on Rutile (110): Grazing-Incidence X-ray Absorption Fine Structure Spectroscopy and DFT+U Study

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Spectroscopic Signatures for Interlayer Coupling in MoS₂–WSe₂ van der Waals Stacking