Studying Stability of Fluorographene with DFT Method Introduction
Journal Title: International Research Journal of Applied and Basic Sciences - Year 2014, Vol 8, Issue 9
Abstract
Graphene is the monolayer, honeycomb lattice of carbon atoms and has zero band gap. There are different methods for band gap creation in graphene. One of them is graphene fluorinated. We investigate fluorographene properties, because fluorographene has stability more than other halogenated graphenes and chair configuration due to the more stability than other configuration. In this paper, first fluorographene stability as compared with pure graphene with density functional theory is investigated. Then we consider increase rings influence in fluorographene molecule. Here, all of simulation and calculations is done by DFT method and 6-31g basic sets in gaussian 09 software. In this article, we will show the stability three rings fluorographene is lesser than pure graphene and we can increase stability by increasing number of rings in fluorographene molecule. We will survey on three rings fluorographene and six rings fluorographene by using of five quantity dipole moment, hardness, the total energy of the system, polarizability, the distance between levels of energy lumo and homo orbitals.
Authors and Affiliations
Tamineh Jalali| Persian Gulf ,Payame Noor University of Shiraz University, Mojdeh Spootin| Persian Gulf ,Payame Noor University of Shiraz University
Keywords
Related Articles
- EP ID EP6707
- DOI -
- Views 409
- Downloads 11
Survey the Barriers to implementation of an electronic factory withAHP method ( Case study of Guilan province Industries)
The purpose of this research is identifying and ranking barriers of implementing e-factory in the country's industry that has been done by collecting data through library studies and distribution of specialized and limit...
Comparative study of male brood stock populations of rainbow trout (Oncorhynchus mykiss) in Iran
Rainbow trout, Oncorhynchus mykiss, is one of the cultured fishes in the cold and fresh waters of the world. In this project, the main objective is the evaluation of samples of all male brood stock populations of rainbow...
The Protective Effects of Antioxidant (Vitamin C) Against Hepatic Oxidative Damage Induced by Zinc Oxide Nanoparticals
It has demonstrated that nanoparticles, may cause more inflammation than larger particles of the same materials at a same mass dose. The aim of this study was to investigate the role of vitamin C against the toxic effect...
Comparative Analysis of Metonymy in Theosophical Verses of Bustan and Theosophical Poems of Motanabbi
Metonymy is the most important technique to embellish poet and the most nature way for expression. As any other noble poet who used metonymy, Saadi and Motanabbi represented their artistry in theosophical verses of Bust...
Educational Role of Awaiting in Man's Perfection
Awaiting, in the sense of expecting for a better future and dissatisfying with the present situation is one of the main educational elements in Shi'i creeds. Shi'is are of the opinion that this ideal future is not that o...