Total energy calculations of the C70 fullerene nano-cage doped with transition metals, (TM¼Fe and Co

atoms), endohedrally, exohedrally, and substitutionally were performed using density functional

theory with the generalized gradient...

Here, we have performed first principle calculations at the B3LYP/6-311++G(d,p) level. The mechanism of hydrogen storage on NEC@fullerene (NEC@C60) have been examined via six separated steps. Based on the calculations, it is confirmed that third...

The ability of porphyrin trimer (PT) for selective complex formation with C60 and C70 fullerenes have been investigated by using 20 ns molecular dynamic (MD) simulations. Obtained results indicate that PT is a good candidate as a receptor...

along five radial paths inside and outside of the fullerene.

The full geometry optimization near the minimum of the binding energy curves shows that the most

stable position of the Fe atom in the TM@C60 system is below the carbon atom...

Due to the suitable possibility of the hydrogen storage applications in the liquid organic hydrogen carriers (LOHCs), a systematic analysis of the chemisorption pathway of hydrogen on N–ethylcarbazole doped fullerene (NEC@C60) is given...

A (k,6)−fullerene graph is a planar 3-connected cubic graph whose faces are k-gons and hexagons. The aim of this paper is to compute the equitable chromatic, b-chromatic and list chromatic numbers of some fullerenes....