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 419
- Downloads 11
On the relation between knowledge management with social capital and organizational intelligence of employees in Islamic Azad University
The purpose of this study is examination of the relation between knowledge management with social capital and organizational intelligence. The study method is descriptive (surveying). The population consists of all emplo...
The History of Changing Punishments in Sexual Crimes with Consideration of New Islamic Punishment Laws
From far past human being tried to consider the most severe punishments for sexual crimes. Analyzing the approved laws related to sexual crimes we will see that what are the criminal policies that lawmaker selected again...
Legal aspects of nationality transferring to modified genetic children
Genetic science is one of the branches of biology. By way of existing contacts and discussion in this field, we may discover similarity and dissimilarity of two living beings. Genetics is a fundamental science that discu...
Study relationship between emotional intelligence and staff organizational obligation (Case study: industry, mine and trade organization of Zanjan province)
Growing use of emotional intelligence in mental pathology, education, interpersonal relationship, job satisfaction, economical and commerce activities, and wellbeing show increasing attention to this aspect of intelligen...
Impact of sowing date on growth and yield attributes of Pop Corn grown under different densities
The effect of different sowing dates (Jun 5th , Jun 20th, July 6th , July 21th) and densities rates of 60000, 70000, 80000 and 90000 plant/ha on growth and yield components of Popcorn (Zea mays everta Sturt.) was investi...