كارشناسي ارشد

فيزيك- ماده چگال

اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك

1393

ج،98ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

مجتبي اعلايي

جواد هاشمي فر

3/10/93

اسماعيل عبدالحسيني، وحيد سالاري

فيزيك

ID8679

Searching for the stable structures of WO3 n 1 n 12 Nano Clusters Using Density Functional Theory and Genetic Algorithm Zahed Allahyari z allahyari@ph iut ac ir Sep 30 2014 Department of Physics Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Language PersianSupervisor Dr Mojtaba Alaei m alaei@cc iut ac irAbstract Identifying the stable structure of a system is the first obligatory step forcomputation of it s physical properties Therefore structure search is a very important partof modern computational material science and is used for identifying the most stablestructure of novel materials Phys Rev Lett vol 109 245503 2012 the novel phase ofthe existent materials Science vol 342 1502 5 2013 and the stable phase of material inthe extreme conditions Phys Chem Chem Phys vol 15 7696 700 2013 Finding thestable structures of tungsten oxide nano clusters is our aim in this thesis first we introducetungsten oxide and it s various applications and explain the Genetic Algorithm andUSPEX program which is used for our structures search We also discuss FHI aims abinitio package which use Kohn sham Density Functional Theory for electronic structurecalculation and structure relaxation and some explanation about interfacing of this codewith USPEX will be given Finally obtained stable structures of each cluster of tungstenoxide go under discussion and investigation of their stability considering the criteria ofrelative energy relative stability formation energy and HOMO LUMO gap will be done Keywords Genetic Algorithm Density functional theory Tungsten Oxide nano Clusters

مجتبي اعلايي

جواد هاشمي فر

اسماعيل عبدالحسيني، وحيد سالاري