For potential applications in nano-mediated radiofrequency cancer hyperthermia, the nanomaterial under investigation must increase the heating of any aqueous solution in which it is suspended when exposed to radiofrequency electric fields. This should also be true for a broad range of solution conductivities, especially those that artificially mimic the ionic environment of biological systems. ...

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...

Abstract: The sphere-shaped fullerene has attracted considerable interest not least due to the peculiar electronic properties of this carbon allotrope and the fascinating materials emanating from fullerene-derived structures. The rapid development and tremendous advances in organic chemistry allow nowadays the modification of C60 to a great extent by pure chemical means. It is therefore not sur...

The photoinduced electron transfer is studied computationally in several Saturn-shaped inclusion complexes of carbo-aromatic rings and C60 fullerene – C72?C60, C96?C60, C120?C60, C168?C60.

How to create novel desired structures by rational design of building blocks represents a significant challenge in materials science. Here we report a conceptually new design principle for creating supracolloidal fullerene-like cages through the self-assembly of soft patchy particles interacting via directional nonbonded interactions by mimicking non-planar sp2 hybridized carbon atoms in C60. O...

First-principles calculations were performed to compare the energies of 29 different fullerene structures, with mass number from 60 to 240, and of eight nonhelical graphite tubes of different radii. A quantity called the planarity, which indicates the completeness of the pi-bonding, is the single most important parameter determining the energetics of these structures. Empirical equations were c...