SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES

SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES

The spectrum of one-electron states (SOS) of covalent and ionic-covalent crystals ( C , Si , Ge , BN , BP , AlN , AlP and GaP ) was calculated under the MNDO scheme with a usage of symmetrically extended models of a) an orbital-stoichiometric cluster and b) a molecular cluster with closure of broken...

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Main Authors: A.M. Stebenkov, N.A. Stebenkova
Format: Article
Language:Russian
Published: Tver State University 2013-11-01
Series:Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
Subjects:
spectrum of energy
quantum-chemistry calculation
covalent crystals
local defects in solid body
Online Access:http://physchemaspects.ru/archives/2013/%D0%A4%D0%A5-2013%20%D0%A1%D1%82%D0%B5%D0%B1%D0%B5%D0%BD%D1%8C%D0%BA%D0%BE%D0%B2%20%D0%90%D0%9C.pdf
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spelling doaj-78d1f10db78d4a0fbfab19f6869e8ebb2020-11-24T21:56:05ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602013-11-015325332SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIESA.M. Stebenkov0N.A. Stebenkova1Volgograd State Technical UniversityVolgograd State Technical UniversityThe spectrum of one-electron states (SOS) of covalent and ionic-covalent crystals ( C , Si , Ge , BN , BP , AlN , AlP and GaP ) was calculated under the MNDO scheme with a usage of symmetrically extended models of a) an orbital-stoichiometric cluster and b) a molecular cluster with closure of broken valences by hydrogen atoms. The calculations were carried out for ideal crystals as well as those with substitution local defects. It was shown, that both models lead to qualitatively coincident results.http://physchemaspects.ru/archives/2013/%D0%A4%D0%A5-2013%20%D0%A1%D1%82%D0%B5%D0%B1%D0%B5%D0%BD%D1%8C%D0%BA%D0%BE%D0%B2%20%D0%90%D0%9C.pdfspectrum of energyquantum-chemistry calculationcovalent crystalslocal defects in solid body
collection DOAJ
language Russian
format Article
sources DOAJ
author A.M. Stebenkov
N.A. Stebenkova
spellingShingle A.M. Stebenkov
N.A. Stebenkova
SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
spectrum of energy
quantum-chemistry calculation
covalent crystals
local defects in solid body
author_facet A.M. Stebenkov
N.A. Stebenkova
author_sort A.M. Stebenkov
title SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES
title_short SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES
title_full SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES
title_fullStr SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES
title_full_unstemmed SPECTRUM OF ENERGY OF TETRAHEDRAL CRYSTALS WITH LOCAL DEFECTS. COMPARATIVE CALCULATION WITHIN THE FRAMEWORK OF MODELS OF ORBITALLY-STOICHIOMETRIC CLUSTER AND OF MOLECULAR CLUSTER WITH COMPENSATION OF BROKEN VALENCIES
title_sort spectrum of energy of tetrahedral crystals with local defects. comparative calculation within the framework of models of orbitally-stoichiometric cluster and of molecular cluster with compensation of broken valencies
publisher Tver State University
series Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
issn 2226-4442
2658-4360
publishDate 2013-11-01
description The spectrum of one-electron states (SOS) of covalent and ionic-covalent crystals ( C , Si , Ge , BN , BP , AlN , AlP and GaP ) was calculated under the MNDO scheme with a usage of symmetrically extended models of a) an orbital-stoichiometric cluster and b) a molecular cluster with closure of broken valences by hydrogen atoms. The calculations were carried out for ideal crystals as well as those with substitution local defects. It was shown, that both models lead to qualitatively coincident results.
topic spectrum of energy
quantum-chemistry calculation
covalent crystals
local defects in solid body
url http://physchemaspects.ru/archives/2013/%D0%A4%D0%A5-2013%20%D0%A1%D1%82%D0%B5%D0%B1%D0%B5%D0%BD%D1%8C%D0%BA%D0%BE%D0%B2%20%D0%90%D0%9C.pdf
work_keys_str_mv AT amstebenkov spectrumofenergyoftetrahedralcrystalswithlocaldefectscomparativecalculationwithintheframeworkofmodelsoforbitallystoichiometricclusterandofmolecularclusterwithcompensationofbrokenvalencies
AT nastebenkova spectrumofenergyoftetrahedralcrystalswithlocaldefectscomparativecalculationwithintheframeworkofmodelsoforbitallystoichiometricclusterandofmolecularclusterwithcompensationofbrokenvalencies
_version_ 1725859669701820416

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