Adsorption calculations for CH4 and HCN molecular gas on graphene nano-ribbons: DFT and TD-DFT study

DFT Calculation for Adatom Adsorption on Graphene

IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

DFT Study of Phenanthrene adsorption on a BN Nano-Ring

To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...

Adsorption of beryllium on graphene and graphite by DFT 1 Adsorption of Beryllium Atoms and Clusters on Graphene and in a Bilayer of Graphite Investigated by DFT

We herein investigate the interaction of beryllium with a graphene sheet and in a bilayer of graphite by means of periodic DFT calculations. In all cases, we find the beryllium atoms to be more weakly bonded on graphene than in the bilayer. Be2 forms both magnetic and non-magnetic structures on graphene depending on the geometrical configuration of adsorption. We find the stability of the Be/bi...

dft study of phenanthrene adsorption on a bn nano-ring

to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...