We report on variational solutions to the twelve-dimensional (12D) Schrödinger equation appertaining to the translation-rotation (TR) eigenstates of H2O@C60 dimer, associated with the quantized "rattling" motions of the two encapsulated H2O molecules. Both H2O and C60 moieties are treated as rigid and the cage-cage geometry is taken to be fixed. We consider the TR eigenstates of H2O@C60 monomer...

The electronic structures of nanopeapods that consist of a semiconducting nanotube and various fullerenes, such as C60, C82, La@C60, and La@C82 are investigated using a first-principles method. For all the systems studied, molecular states originating from fullerenes are found within the energy gap of the semiconducting nanotube, often resulting in effective hole doping of nanotubes as the Ferm...

C60 fullerene crystals may serve as important catalysts for interstellar organic chemistry. To explore this possibility, the electronic structures of free-standing powders of C60 and (C59N)2 azafullerenes are characterized using X-ray microscopy with near-edge X-ray adsorption fine structure (NEXAFS) spectroscopy, closely coupled with density functional theory (DFT) calculations. This is suppor...

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...

Crystalline C60 is an appealing candidate material for thermoelectric (TE) applications due to its extremely low thermal conductivity and potentially high electrical conductivity with metal atom intercalation. We investigate the TE properties of crystalline C60 intercalated with alkali and alkaline earth metals using both classical and quantum mechanical calculations. For the electronic structu...

The interaction of nanomaterials with biological macromolecules is an important foundation of the design and the biological safety assessments of nanomaterials. This work aims to investigate the interaction between pristine C60 and serum albumins (human serum albumin and bovine serum albumin) in solution. Stable aqueous dispersion of C60 was prepared by simple direct ultrasonic method and chara...

In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal condu...

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....