Vibrational properties and diffusion of hydrogen on graphene

Vibrational Properties of Hydrogen Astatide, HAt

Astatine (Z = 85) is the heaviest member of the elements of group 17 of the Periodic System (halogens). About 20 isotopes are known, and some of them have been identified as short-lived products in the natural radioactive series. The longest-lived isotope is 210At with a half-life of only 8.3 hours. Consequently, macroscopic quantities of this element cannot be accumulated. Our knowledge on its...

some properties of fuzzy hilbert spaces and norm of operators

in this thesis, at first we investigate the bounded inverse theorem on fuzzy normed linear spaces and study the set of all compact operators on these spaces. then we introduce the notions of fuzzy boundedness and investigate a new norm operators and the relationship between continuity and boundedness. and, we show that the space of all fuzzy bounded operators is complete. finally, we define...

Hydrogenation of Graphene and Hydrogen Diffusion Behavior on Graphene/Graphane Interface

Magnetic properties and diffusion of adatoms on a graphene sheet.

We use ab initio methods to calculate the properties of adatom defects on a graphite surface. By applying a full spin-polarized description to the system we demonstrate that these defects have a magnetic moment of about 0.5micro(B) and also calculate its role in diffusion over the surface. The magnetic nature of these intrinsic carbon defects suggests that it is important to understand their ro...

DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...