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Inner-shell spectroscopy by the Gaussian and augmented plane wave method


Iannuzzi, M; Hutter, J (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method. Physical Chemistry Chemical Physics (PCCP), 9(13):1599-1610.

Abstract

We present an approach for calculating near-edge X-ray absorption spectra at the density functional theory level, which is suited for condensed matter simulations. The method is based on the standard solution of the all-electron KS equations with a modified core-hole potential, which reproduces the relaxation of the orbitals induced by the promotion of the core electron to an unoccupied valence level. The all-electron description of the charge density is based on the Gaussian and augmented plane wave formalism. The reliability of the proposed method is assessed by comparing the computed spectra of some small molecules in the gas phase to the experimental spectra reported in literature. The sensitivity of the computed spectra to the local environment, i.e. the specific bonds formed by the absorbing atom or the presence of hydrogen bonds, open promising perspective for this technique as a predictive tool in the investigation of a more complex system of an unknown structure. The straightforward extension of the method to condensed matter is demonstrated by the calculation of the C K-edge in diamond.

Abstract

We present an approach for calculating near-edge X-ray absorption spectra at the density functional theory level, which is suited for condensed matter simulations. The method is based on the standard solution of the all-electron KS equations with a modified core-hole potential, which reproduces the relaxation of the orbitals induced by the promotion of the core electron to an unoccupied valence level. The all-electron description of the charge density is based on the Gaussian and augmented plane wave formalism. The reliability of the proposed method is assessed by comparing the computed spectra of some small molecules in the gas phase to the experimental spectra reported in literature. The sensitivity of the computed spectra to the local environment, i.e. the specific bonds formed by the absorbing atom or the presence of hydrogen bonds, open promising perspective for this technique as a predictive tool in the investigation of a more complex system of an unknown structure. The straightforward extension of the method to condensed matter is demonstrated by the calculation of the C K-edge in diamond.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:April 2007
Deposited On:22 Mar 2009 15:50
Last Modified:18 Feb 2018 12:40
Publisher:Royal Society of Chemistry
ISSN:1463-9076
Additional Information:Persons who receive the PDF must not make it further available or distribute it.
OA Status:Green
Publisher DOI:https://doi.org/10.1039/b615522g
PubMed ID:17429553

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