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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Absorption spectra of first-row transition metal complexes of bacteriochlorins: A theoretical analysis. Spectroscopic properties of porphyrin-like photosensitizers: Insights from theory
- Abstracts: Hydrogen bond vs proton transfer in HZSM5 zeolite: A theoretical study. Crystal structure of zeolite MCM-68: A new three-dimensional framework with large pores
- Abstracts: The orientation parameters for energy transfer in restricted geometries including block copolymer interfaces: A Monte Carlo study
- Abstracts: Dispersion of metallofullerene Y(at the rate)C(sub 82) on bare, C60-modified, and iodine-modified Au(111) surfaces investigated with ECSTM
- Abstracts: Influence of the hydroxylation of gamma-Al(sub 2)O(sub 3) surfaces on the stability and diffusion of single Pd atom: A DFT study