An atom trapped in a crystal vacancy, metal cage, or fullerene might have many immediate neighbors. Then, the familiar concept of valency even coordination number seems inadequate to describe environment that atom. This difficulty terminology is illustrated here by four systems: H atoms tetragonal-pyramidal rhodium cages, an octahedral cobalt MgO hole, and C20 fullerenes. Density functional the...

We investigate the ionization of icosahedral fullerenes (C20, C60, C80, and C180) in an intense laser pulse using the S-matrix theory. The results obtained are in excellent agreement with the recent observations of unexpectedly high saturation intensities of the Buckminster fullerene and its multiply charged ions. Our analysis strongly suggests that the related phenomenon of suppressed ionizati...

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

Abstract Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within Density Functional Theory (DFT) and pseudopotential formalism. We analyzed two C30 structures, one pentagonal hexagonal base. In both cases, absorbed atoms break bonds between pentagons hexagons semifullerene. show that each breaks into geometri...

Fullerenes are molecules created solely of carbon and have a highly unusual attributes. The smallest structure in the fullerene family is conformation C20, which consists of pentagonal rings only, resulting in its instability. The C60 is the first fullerene containing 12 pentagonal and 20 hexagonal rings in which pentagons do not share an edge. It results in good stability of the carbon cage. T...

in this paper, the structural properties of c20 and c12b8 fullerene interacting with glycine based onthree active sites of glycine and one c atom or one b atom in c12b8 were analyzed through thedensity functional theory. it was found out that the binding of glycine to c12b8 generated a complex.our results were extremely relevant in order to identify the potential applications of functionalizedc...

In this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based onthree active sites of glycine and one C atom or one B atom in C12B8 were analyzed through thedensity functional theory. It was found out that the binding of glycine to C12B8 generated a complex.Our results were extremely relevant in order to identify the potential applications of functionalizedC...

Binding affinity of fullerenes C20, C36, C60, C70 and C84 for amyloid beta fibrils is studied by docking and all-atom molecular dynamics simulations with the Amber force field and water model TIP3P. Using the molecular mechanic-Poisson Boltzmann surface area method one can demonstrate that the binding free energy linearly decreases with the number of carbon atoms of fullerene, i.e. the larger i...