11194

10300

كارشناسي ارشد

ماده چگال

اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك

1394

ده، 74ص.: مصور

مجتبي اعلايي

كيوان آقابابايي ساماني

اسماعيل عبدالحسيني، جواد هاشمي فر

1395/01/30

فيزيك

ID10300

75 Searching for Stable nanoclusters of MoO3 n for Using semi Emperical methods and Genetic Algorithm Mojtaba Maani m maani@ph iut ac ir Date of Submisson 2016 1 13 Department of Physics Isfahan University of Technology Isfahan 84156 83111 Iran Degree M Sc Language persianSupervisor Dr Mojtaba Alaei m alaei@cc iut ac irAbstractSimulation of materials in different conditions and obtaining the properties of thesematerials requires the stable structure of that material There are several methods to obtainthe stable structure of materials Genetic Algorithm is one of these methods In order toproduce structures by the Genetic Algorithm we have used computational packageUSPEX Structures generated by USPEX should be relaxed by another computationalpackage Considering that the process is of a high order time consuming job acomputational package that has a high speed and accuracy is desired For this goal semi empirical methods has been used for structural relaxation In this method parameters whichare entered in the Hamiltonian are set by the experimental results In this dissertation wesearch for stable nano structures of MoO3 n Two semi empirical methods PM6 and PM7 are applied to obtain metastable structures ofmolybdenum trioxide nanoclusters by using computational package MOPAC The resultsof semi empirical methods are then studied by computational package FHI aims which is afull potential all electron code In the first chapter we have briefly explained physicalproperties of molybdenum trioxide In the second chapter semi empirical methods whichhave been used in this work are explained In the third chapter we have focused on geneticalgorithm computational package USPEX computational package FHI aims and itsoptimization of the parameters Finally in chapter four structures which are obtained forthe molybdenum trioxide nanoclusters have been examined and the stability of thesestructures is discussed Keywords genetic algorithm semi empirical methods molybdenum trioxide computational package MOPAC computational package USPEX computational packageFHI aims

مجتبي اعلايي

كيوان آقابابايي ساماني

اسماعيل عبدالحسيني، جواد هاشمي فر