Electronic Properties and Vibratational Analysis of Synthesized g-C3N4 nanoparticles using Density Functional Theory
Journal Title: JOURNAL OF ADVANCES IN CHEMISTRY - Year 2017, Vol 13, Issue 6
Abstract
In the present work, Polymeric metal free Graphitic carbon nitride (g-C3N4) nano particle was synthesized by thermal pyrolysis method without any additives or surfactants. XRD and SEM micrographs clearly show the formation of hexagonal phase of the as prepared g-CN nanoparticles. Calculated FT-IR, FT-Raman and UV-Vis spectra of the g-CN have been analyzed. HOMO LUMO and density of states of the title compound were calculated by density functional theory. Hyper polarizability of the graphitic carbon nitride was calculated by Hartee Fock and density functional method at 6-31G (d,p) basis set. The Natural bonding orbital of graphitic carbon nitride were analysed.Â
Authors and Affiliations
S. Ayyappan, R. Nithya, M. Saranya, R. K. Sangeetha
Keywords
Related Articles
- EP ID EP653082
- DOI 10.24297/jac.v13i6.5710
- Views 171
- Downloads 0
Table Substitution Box Method for Increasing Security in Interval Splitting Arithmetic Coding
Amalgamation of compression and security is indispensable in the field of multimedia applications. A novel approach to enhance security with compression is discussed in this  research paper. In secure arithmetic coder (...
PREVENTING SELFISHNESS DATA ACCESS IN WIRELESS NETWORK
A mobile adhoc network (MANET) is a wireless network among mobile device. A mobile adhoc network (MANET)is a constantly self-configuring, infrastructure-less network of mobile devices connected wirelessly. Each device in...
Determination of rate constant, binding constant, and binding number by fluorescence measurements of Gd3N@C80(OH)20 in D2O
ABSTRACT     Today MRI imagining techniques are capable of discerning between abnormal and normal complex tissues by providing contrasting images of these tissues. One drawback of using MRI imagining is its low s...
Voltammetric studies of some azo compounds derived from 4-methyl-6,7-dihydroxy coumarin in microemulsion and aqueous media
The cyclic voltammetric(CV) behavior of some azo compounds based on coumarin derivatives was investigated in microemulsion systems and in aqueous solutions. The obtained results indicated that these compounds undergo a...
STUDY OF THE EFFECT OF CHEMICAL TREATMENTS ON THE TENSILE BEHAVIOUR OF ABACA FIBER REINFORCED POLYPROPYLENE COMPOSITES
Abaca fibers were subjected to different chemical treatments like alkali treatment, permanganate treatment, acrylation & benzene diazonium chloride treatment and these chemically treated fibers were used as reinforce...