Which do endohedral Ti(sub 2)C(sub 80) metallofullerenes prefer energetically: Ti(sub 2)@C(sub 80) or Ti(sub 2)C(sub 2)@C(sub 78)? A theoretical study

Article Abstract:

The structure of endohedral Ti(sub 2)C(sub 80) metallofullerenes was analyzed at the B3LYP DFT level of theory, and the four isomers that are relatively stable in energy were discussed in detail. The Ti(sub 2)C(sub 2)@C(sub 78) molecule with the end-on Ti(sub 2)C(sub 2) cluster is the most stable in the four isomers from DFT calculation was demonstrated and it is predicted that the Ti(sub 2)C(sub 80) metallofullerenes have the Ti(sub 2)C(sub 2) clusters inside the C(sub 78) cage.

Titanium compounds

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Local modifications of single-wall carbon nanotubes induced by bond formation with encapsulated fullerenes

Article Abstract:

Defected fullerenes in nanopeapods are found to form bonds with the encapsulating single-wall carbon nanotubes on irradiation by an electron beam leading to changes in the guest (fullerene) and the host (nanotube). Intrinsic reaction coordinate (IRC) analysis based on B3LYP hybrid density functional theory has revealed that a [C.sub.1]-[C.sub.59] defect with a single protruding C atom is earlier formed from the [C.sub.60]([I.sub.h]) cage.

Irradiation, Properties, Structure, Nanotubes, Irradiation (Radiation exposure)

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Preparing a magnetically responsive single-walled carbon nanohorn colloid by anchoring magnetite nanoparticles

Article Abstract:

A single-wall carbon nanohorn (SWNH) colloid was made to be magnetically responsive by anchoring magnetite nanoparticles prepared by the homogeneous mixing of FeC[l.sub.2]-FeC[l.sub.3] and NaOH solutions. The magnetization measurements showed that the magnetite nanoparticles-anchored SWNH colloid had the hybrid property of ferrimagnetism and superparamagnetism.

All Other Miscellaneous Chemical Product and Preparation Manufacturing, Chemical preparations, not elsewhere classified, Colloids, Colloids & Related Products, Magnetic properties, Magnetism, Nanoparticles

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