Please use this identifier to cite or link to this item:https://hdl.handle.net/20.500.12259/95832
Type of publication: Straipsnis Clarivate Analytics Web of Science ar/ir Scopus / Article in Clarivate Analytics Web of Science or / and Scopus (S1)
Field of Science: Fizika / Physics (N002)
Author(s): Audzijonis, Algirdas;Žigas, Leonardas;Gaigalas, Gediminas;Sereika, Raimundas;Žygaitienė, Birutė
Title: Density functional calculation of the photoelectron emission spectra of BiSCl crystal and molecular clusters
Is part of: Journal of cluster science. , Vol. 21 (2010)
Extent: p. 577-589
Date: 2010
Keywords: BiSCl;Molecular clusters;Electronic structure;DFT
Abstract: The photoelectron emission spectra of BiSCl crystal and molecular clusters have been calculated by the Density Functional Theory (DFT) method. Molecular clusters consists from 2 to 20 molecules in one double chain along z(c) axis. Total and partial density of states of BiSCl crystal and clusters have been weighted with atomic photoemission emission cross-section. The molecular clusters have been investigated including all normal modes of vibration. Theoretical results of BiSCl crystal and molecular clusters have been compared with experimental X-ray photoelectron emission spectra (XPS) of BiSI crystal
Internet: https://link.springer.com/content/pdf/10.1007%2Fs10876-010-0292-z.pdf
Affiliation(s): Vytauto Didžiojo universitetas
Švietimo akademija
Appears in Collections:Universiteto mokslo publikacijos / University Research Publications

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