Metal Chalcogenides (MCs) have emerged as an extremely important class of nanomaterials with applications ranging from lubrication to energy storage devices. Here we report our discovery of a universal, ultrafast (60 seconds), energy-efficient, and facile technique of synthesizing MC nanoparticles and nanostructures, using microwave-assisted heating. A suitable combination of chemicals was sele...

‎    The Narumi-Katayama index is the first topological index defined by the product of some graph theoretical quantities. Let G be a simple graph. Narumi-Katayama index of G is defined as the product of the degrees of the vertices of G. In this paper, we define the Narumi-Katayama polynomial of G. Next, we investigate some properties of this polynomial for graphs and then, we obtain ...

The fullerene structures of C20cage and bowl,C20H10 and their N-doped structures as C20cage NH,C20bowl NH, C20H10NH, C20H10N and their isomers are optimized using the MPW1PW91/6-31G level of the theory. Magnetic shielding tensors of 14N and 13C atoms are calculated by the same level of the theory. Results show that doping an N atom on fullerenes affects differently on the chemical shielding of ...

in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...

The resputtering of gold films from nano-holes defined in a sacrificial PMMA mask, which was made by electron beam lithography, was carried out with a dry plasma etching tool in order to form well-like structures with a high aspect ratio (height/width ≈ 3-4) at the rims of the nano-holes. The extraordinary transmission through the patterns of such nano-wells was investigated experimentally and ...

It is necessary to generate the automorphism group of a chemical graph in computer-aided structure elucidation. An Euclidean graph associated with a molecule is defined by a weighted graph with adjacency matrix M = [dij], where for i≠j, dij is the Euclidean distance between the nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce...

Abstract Newly discovered nanomaterials are expected to be applied as elements in new functional electronics. Since the discovery of fullerene, scanning tunneling microscopy under ultrahigh vacuum and a cryogenic temperature has been popular method extracting properties single molecules. However, some nanoelements exhibit function based on single-molecule property even though they embedded clus...

A class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structu...