Calculation of core level shifts within DFT using pseudopotentials and localized basis sets

García-Gil, Sandra; Garcı́a, Alberto; Ordejón, Pablo

doi:10.1140/epjb/e2012-30334-5

Cited by 51 publications

(53 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We remark that, differently from free molecules, the core hole in adsorbed molecules is eventually neutralized by electrons from the metal, so a globally neutral cell was used (see discussion in Ref. 41 ). This results in CLS computed with reference to the Fermi level of the substrate, as obtained in the experiments.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Anchoring and Bending of Pentacene on Aluminum (001)

et al. 2015

View full text Add to dashboard Cite

We study the structural, electronic, and spectroscopic properties of pentacene adsorbed on Al(001) surface, combining density functional theory (DFT) methods including van der Waals interactions with x-ray photoemission (XPS), near-edge x-ray absorption fine structure (NEXAFS), and scanning tunneling microscopy (STM). We find a major change of the molecular backbone resulting into a peculiar V-shape bending, due to the direct anchoring of the two central carbons atop two Al atoms underneath.In the most stable adsorption configuration, pentacene is oriented with the long axis parallel to the substrate [110] direction, where such anchoring is favored by optimally matched interatomic distances. Remarkably, due to the generally low degree of order, we measure by STM a significant portion of molecules oriented along the [100] direction, which also display the same V-shape conformation, as driven by the bond of the central carbon atoms of pentacene to a pair of slightly displaced Al atoms.

show abstract

Section: Theoretical Methodsmentioning

confidence: 99%

Anchoring and Bending of Pentacene on Aluminum (001)

et al. 2015

View full text Add to dashboard Cite

show abstract

“…The core configuration can be determined easily from the knowledge of the valence shells, but for completeness it can be given in the optional <core-configuration> element, with the same structure. This tag would be useful, for example, if a core-hole pseudopotential has been created [47]. The difference between the number of protons in the nucleus and the sum of the populations of the core shells is the effective atomic number of the pseudo-atom Z pseudo , which must be given in the mandatory attribute z-pseudo.…”

Section: Pseudo-atom Specificationmentioning

confidence: 99%

The psml format and library for norm-conserving pseudopotential data curation and interoperability

Garcı́a¹,

Verstraete²,

Pouillon³

et al. 2018

Computer Physics Communications

View full text Add to dashboard Cite

Norm-conserving pseudopotentials are used by a significant number of electronicstructure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, which makes it difficult to track and document computational workflows. To address these problems, we first propose a file format (psml) that maps the basic concepts of the norm-conserving pseudopotential domain in a flexible form and supports the inclusion of provenance information and other important metadata. Second, we provide a software library (libPSML) that can be used by electronic structure codes to transparently extract the information in the file and adapt it to their own data structures, or to create converters for other formats. Support for the new file format has been already implemented in several pseudopotential generator programs (including atom and oncvpsp), and the library has been linked with siesta and abinit, allowing them to work with the same pseudopotential operator (with the same local part and fully non-local projectors) thus easing the comparison of their results for the structural and electronic properties, as shown for several example systems. This methodology can be easily transferred to any other package that uses norm-conserving pseudopotentials, and offers a proof-of-concept for a general approach to interoperability. PROGRAM SUMMARYProgram Title: libPSML Licensing provisions: BSD 3-clause Programming language: Fortran Distribution format: tar.gz External routines/libraries: xmlf90 for XML handling in Fortran (http://launchpad.net/xmlf90) Nature of problem:Enhancing the interoperability of electronic-structure codes by sharing pseudopotential data. Solution method:Create an XML-based pseudopotential format (psml), complete with a formal schema, and a processing library (libPSML) that transparently connects client codes to the information in the format.

show abstract

“…[61][62][63][64][65] This approach requires the computation of the energy at both the electronic ground state and the state in the presence of the core hole. The first calculation is simply a geometry relaxation to obtain the total energy of the system at the desired local minimum on the potential energy surface in the absence of a core hole.…”

Section: Core Level Binding Energiesmentioning

confidence: 99%

Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

Jones

Rocha

Knop‐Gericke

et al. 2015

Phys. Chem. Chem. Phys.

122

154

View full text Add to dashboard Cite

We report on a combined density functional theory and the experimental study of the O1s binding energies and X-ray Absorption Near Edge Structure (XANES) of a variety of oxygen species on Ag(111) and Ag(110) surfaces. Our theoretical spectra agree with our measured results for known structures, including the p(N× 1) reconstruction of the Ag(110) surface and the p(4 × 4) reconstruction of the Ag(111) surface. Combining the O1s binding energy and XANES spectra yields unique spectroscopic fingerprints, allowing us to show that unreconstructed atomic oxygen is likely not present on either surface under equilibrium conditions at oxygen chemical potentials typical for ethylene epoxidation. Furthermore, we find no adsorbed or dissolved atomic species whose calculated spectroscopic features agree with those measured for the oxygen species believed to catalyze the partial oxidation of ethylene.

show abstract

Calculation of core level shifts within DFT using pseudopotentials and localized basis sets

Cited by 51 publications

References 32 publications

Anchoring and Bending of Pentacene on Aluminum (001)

Anchoring and Bending of Pentacene on Aluminum (001)

The psml format and library for norm-conserving pseudopotential data curation and interoperability

Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

Contact Info

Product

Resources

About