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Type of publication: research article
Type of publication (PDB): Straipsnis Clarivate Analytics Web of Science / Article in Clarivate Analytics Web of Science (S1)
Field of Science: Fizika / Physics (N002)
Author(s): Audzijonis, Algirdas;Gaigalas, Gediminas;Žigas, Leonardas;Pauliukas, Audrius;Žaltauskas, Raimundas;Čerškus, Aurimas;Narušis, Jurgis;Kvedaravičius, Antanas
Title: Electronic structure of the BiSI cluster
Is part of: Physica B: Condensed Matter. , Vol. 391, iss.1 (2007)
Extent: p. 22-27
Date: 2007
Keywords: BiSI;Molecular cluster;Total density;Electronic band structure
Abstract: The energy levels of valence bands (VB) and core levels (CL) of the BiSI crystals have been investigated theoretically. The molecular model of this crystal was used for calculation of VB and CL by the unrestricted Hartree–Fock method using GAMESS program, with Hw and MINI basis set. The molecular cluster consisting of 20 molecules of BiSI was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB of BiSI cluster has been compared with experimental X-ray photoelectron spectra (XPS) of VB of SbSI crystal. The results clarify that the atomic vibrations is one of possible reasons for the smoother appearance of the experimental XPS. The investigation of vibrational spectrum reveals new experimental information about the reflection spectrum of BiSI crystals. The cluster model calculations have shown that the splitting of the CL in the BiSI may be caused by the photoelectron emission from the atoms at the surface that is in different valence states. The cluster model calculation showed that splitting energy of CL depends on difference of ionic charges of the same atoms at the edges of BiSI cluster
Affiliation(s): Vilniaus universiteto Teorinės fizikos ir astronomijos institutas
Vytauto Didžiojo universitetas
Švietimo akademija
Appears in Collections:Universiteto mokslo publikacijos / University Research Publications

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