In SilicoStudy of Spacer Arm Length Influence on Drug Vectorization by Fullerene C60

On Representation and Characterization of Fullerene C60

An operation on trivalent graphs leads from the truncated cube to buckminsterfullerene, and C60 is the only fullerene with disjoint pentagons which can be obtained by this method. The construction and the proof emphasize maximal independent sets that contains two fifths of vertices of trivalent graphs. In the case of C60 these sets define the structure of experimentally obtained bromofullerene ...

Insertion of Be Atoms in C60 Fullerene Cages: Be@ C60.

Adsorption of Metronidazole drug on the surface of nano fullerene C60 doped with Si, B and Al: A DFT study

In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption ener...

Synthesis and characterization of fullerene nanowhiskers by liquid-liquid interfacial precipitation: influence of C60 solubility.

Fullerene nanowhiskers (FNWs) composed of C(60) fullerene molecules were prepared using the liquid-liquid interfacial precipitation (LLIP) method in the carbon-disulfide (CS(2)) and isopropyl alcohol (IPA) system. The electron microscopic images reveal the formation of non-tubular FNWs. The X-ray diffraction (XRD) pattern studies indicate the presence of fcc crystalline structure and unusual tr...

Influence of electron doping on the hydrogenation of fullerene C60 : a theoretical investigation.

The influence of electron attachment on the stability of the mono- and dihydrogenated buckminsterfullerene C(60) was studied using density functional theory and semiempirical molecular orbital techniques. We have also assessed the reliability of computationally accessible methods that are important for investigating the reactivity of graphenic species and surfaces in general. The B3LYP and M06L...