Internet Electron. J. Mol. Des. 2003, 1, 000–000 Abstract Motivation. The periodic table (PT) of the elements suggests that hydrogen could be the origin of everything. The construction principle is an evolutionary process that is formally similar to those of Darwin and Oparin. The PT of fullerenes suggests that C60 could be the origin of fullerenes and C30 could be considered as the element zer...

We investigate the size-dependent dielectric response of carbon fullerenes with up to 3840 atoms in the framework of the linear response theory. Our results suggest a significant polarizability enhancement due to quantum size effects with respect to classical or semiclassical calculations. The accuracy of our results, based on a parametrized Hamiltonian, is verified by ab initio time dependent ...

We investigate high-order harmonic generation in a sequence of icosahedral fullerenes using the extension of the so-called three-step or Lewenstein model to the molecular case. The high harmonic spectra obtained at midinfrared wavelengths show modulations in the plateau region. These modulations are due to the coherent superposition of the contributions from the atomic centers in the molecule t...

Decay and fusion as two different mechanisms of stability loss for the (C 20) 2 cluster dimer ABSTRACT The thermal stability of the (C 20) 2 cluster dimer consisting of two C 20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C 20) 2 dimer at temperatures T = 2000-3500 K show that the finite lifetime τ of this metastable system is determined by two ...

Carbon the 6th element in the periodic tables has always remains a fascinating material to the researcher and technologist. Diamond, graphite, fullerenes, carbon nanotubes and newly dis‐ covered graphene are the most studied allotropes of the carbon family. The significance of the these material can be understand as the discovery of fullerene and graphene has been awarded noble prizes in the ye...

The van der Waals coefficients between quasispherical nanostructures can be modeled accurately and analytically by those of classical solid spheres (for nanoclusters) or spherical shells (for fullerenes) of uniform valence electron density, with the true static dipole polarizability. Here, we derive analytically and confirm numerically from this model the size dependencies of the van der Waals ...

Recent advances in nanotechnology have enabled the synthesis and characterization of nanomaterials suitable for applications in the ̄eld of biology and medicine. Due to their unique physicochemical properties, carbon-based nanomaterials such as fullerenes, metallofullerenes, carbon nanotubes and graphene have been widely investigated as multifunctional materials for applications in tissue engine...

in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...

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...

Within the wr-orbital axis vector theory, the total rehybridization required for closure of the fullerenes is approximately conserved. This result allows the development of a structure-based index of strain in the fullerenes, and it is estimated that about 80 percent of the heat of formation of the carbon atoms in C60 may be attributed to a combination of v strain and steric inhibition of reson...