شماره راهنما :
1190 دكتري
پديد آورنده :
حفيظي، روح الله
عنوان :
بررسي ابتدا به ساكن خواص ساختاري و الكتروني نانو ساختارهاي SW2
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك
صفحه شمار :
چهارده، [۱۵۶]ص.: مصور، جدول، نمودار
استاد راهنما :
جواد هاشمي فر، مجتبي اعلايي
استاد مشاور :
هادي اكبرزاده
توصيفگر ها :
نظريه تابعي چگالي , جستجوي ساختار , شبكه هاي عصبي , دي سولفيد تنگستن , نانو خوشه ها , نانو لوله ها , ساختار الكتروني , ويژگي هاي ساختاري
استاد داور :
حسن سبزيان، علي رضا قاسمي، اسماعيل عبدالحسيني
تاريخ ورود اطلاعات :
1397/03/07
كد ايرانداك :
ID1190 دكتري
چكيده انگليسي :
Ab initio Investigation of Structural and Electronic Properties of WS2 Nano structures Roohollah Hafizi r hafizi@ph iut ac ir 2018 Department of Physics Isfahan University of Technology Isfahan 84156 83111 IranSupervisors Dr S Javad Hashemifar hashemifar@cc iut ac ir Dr Mojtaba Alaei m alaei@cc iut ac irAdvisor Dr Hadi Akbarzadeh akbarzad@cc iut ac irKeywords Density Functional Theory Structure Search Neural Networks Tungsten Disul fide Nano clusters Nanotubes Electronic Structure Structural Properties Abstract Fascinating properties of Transition Metal Dichalcogenides including Tungsten Disulfide in lubricant electronics optoelectronics and chemical aspects have resulted in a variety ofapplications in transistors and electronic devices fuel cells and Li ion batteries jet enginesand heavy industries as lubricant flexible optoelectronic devices etc There is no compre hensive structure search on nano clusters of Tungsten Disulfide in the literature so the firstpart of this thesis is dedicated to this topic This task is done by employing a modern struc ture search algorithm namely Evolutionary Algorithm which has a reliable performancein finding minima of potential energy surface by using heredity mutation and permutationoperators Configurational space of WS2 n nano clusters are scanned for n 10 and the low est lying isomers are determined By Comparing the results of different xc functionals to thatof the hybrid B3LYP functional a suitable semi local functional for investigation of smallWS2 clusters is proposed and using that functional the vibrational spectra of the groundstate clusters are calculated and their dynamical stability is verified At the next step bydetermining the binding energy and second order difference in energy relative stability ofthe clusters and magic numbers are studied at zero temperature Calculation of Helmholtz
استاد راهنما :
جواد هاشمي فر، مجتبي اعلايي
استاد مشاور :
هادي اكبرزاده
استاد داور :
حسن سبزيان، علي رضا قاسمي، اسماعيل عبدالحسيني
