The Generation of Fullerenes

Application of Parametric L-Systems to Generate the Figures of Two Series of Spherical Fullerenes

In this work, two parametric L-Systems have been introduced to generate the figures of two series of nanostructures. These series consist of different spherical fullerenes with various number of carbon atoms. By specifying a parameter in each series a spherical fullerene can be determined. The members of the first series are C60 , C240 , C540 , C940 ,… which can be produced by applying paramete...

Theoretical and Structural Relationship Study of Electrochemical Properties of p- Sulfonated Calix[Slarene Macrocycles with Fullerenes as lp-Sulfonated Calliplarenesi@iCsl Supramolecular Complexes

Up to now, various empty carbon fullerenes with different magic number "n", such as C10, Cow Cm, Cso,Cis** Cm and so on. have been obtained. The calix[n]arenes are a class of chalice-like rnacrocyclicmolecules that have attracted widespread attention as complex molecules with liquid crystal behaviors.These classes of compounds are cyclic ohgomers synthessid by condensation of a para-alkylated p...

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Computational determination of character table and symmetry of fullerenes cage as C24 and C28

Fullerene chemistry is nowadays a well-established field of both theoretical and experimental investigations‎. This study considers the symmetry of small fullerenes cage C24 and C28‎. ‎Using PM3 program for C24 and C28 fullerenes, Oh and Td symmetry were confirmed, respectively‎. ‎ The mentioned algorithm to compute the automorphism group of these fullerenes with connectivity and geometry of th...

Computational Investigation of the Efference of Different Fullerenes on Aktogen High Energy

In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, entha...

On the Partially Random Generation of Fullerenes