10 فروردین 1403
حسين شيركاني

حسین شیرکانی

مرتبه علمی: استادیار
نشانی: دانشکده علوم و فناوری نانو و زیستی - گروه فیزیک
تحصیلات: دکترای تخصصی / فیزیک
تلفن: 09173755086
دانشکده: دانشکده علوم و فناوری نانو و زیستی

مشخصات پژوهش

عنوان
بررسی پایداری مکانیکی هالیدهای گرافن به عنوان نقاط کوانتومی با نظریه تابعی چگالی
نوع پژوهش مقالات در همایش ها
کلیدواژه‌ها
Graphene, Carbon, Halide, Density Functional Theory
پژوهشگران تهمینه جلالی (نفر اول) ، حسین شیرکانی (نفر دوم) ، مهدی سلطانی (نفر سوم)

چکیده

Graphene is not desirable for electronics applications because of its zero band-gap. One of the methods for generating and controlling of graphene band-gap is chemical functionalization with halides. In this article, stability of graphene halides, fluorographene, chlorographene and bromographene, has been investigated. Fluorographene, chlorographene and bromographene with three and six benzene rings as quantum dots has been investigated. All simulations are in the base of Density Functional Theory and is done with Gaussian09 software. The stabilities of structures are studied by comparing several parameters, such as system total energy, dipole moment, Polarizability, hardness, energy difference between Homo and Lumo molecule orbitals, ionization energy and Electron affinity. The results show that the energy formation and sum of electronic and zero-point energies in all of structures increase by adding benzene rings to molecule of halogen and find more stable structure. Furthermore, Homo, Lumo orbital energy and consequently band gap reduces. Effects of these quantities on each molecule have been investigated and finally, stability of structures compared with each other.