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 26.10.2009   Карта сайта     Language По-русски По-английски
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26.10.2009

Review


Transition metal and nitrogen doped carbon nanostructures






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Stanislav R. Stoyanova, b, Alexey V. Titova and Petr Krála, Corresponding Author Contact Information, E-mail The Corresponding Author






aDepartment of Chemistry, University of Illinois at Chicago, Chicago, IL 60607, USA


bNational Institute for Nanotechnology, National Research Council of Canada and Department of Mechanical Engineering, University of Alberta, Edmonton, AB, Canada






Received 21 January 2009; 


accepted 11 March 2009. 


Available online 24 March 2009.






Abstract


We review our theoretical first-principle studies of carbon nanostructures based on graphene sheets, carbon nanotubes, nanocones and fullerenes that are substitutionally doped with transition metal and nitrogen atoms. The results obtained show that metal doping leads to more stable systems in buckled rather than planar structures. The hybrid structures have low-lying excited states, allowing for catalytic activity, in analogy to metalloporphyrins and metallophthalocyanines, as confirmed in recent experiments with Fe-xN-doped carbon nanotubes. Metal-doped carbon nanocones and nanocapsules based on typical fullerenes manifest remarkable electronic and spin polarizations. Additional doping by boron atoms adjacent to the metals increases their HOMO–LUMO gap, stabilizes their electronic structures and causes that their ground states have higher spin multiplicity, where the spin density is spread over the systems. The metallic sites allow functionalization and potential activation of these nanosystems. The hybrid structures formed can have a broad range of applications in catalysis, molecular electronics, light-harvesting and nanomechanics.





Keywords: Nanotube; Nanocone; Nanocapsule; Doping; Metal; Graphene





Article Outline



1. Introduction
2. Computational methods
3. Metal-doped graphene and carbon nanotubes

3.1. Fe-xN clusters embedded in carbon nanostructures
3.2. Nitrogen substitution energies
3.3. Iron binding energies
3.4. Optimized geometries of the Fe-xN clusters

4. Metal-doped carbon nanocones

4.1. Design of metal-doped nanocones
4.2. Ground states of metal-doped nanocones
4.3. Optimized geometries of metal-doped nanocones
4.4. Metal-ligand binding energies in nanocones
4.5. Stability of metal-doped nanocones
4.6. Axial coordination of ligands to metal-doped nanocones

5. Metal-doped carbon nanocapsules

5.1. Design of metal-doped nanocapsules
5.2. Ground states of metal-doped nanocapsules
5.3. Spin and charge density in metal-doped nanocapsules
5.4. Optimized geometries of metal-doped nanocapsules
5.5. Metal-ligand binding energies in nanocapsules

6. Applications of metal-doped carbon nanostructures

6.1. Catalysis with Fe-xN-doped nanostructures
6.2. Electric field control of atom adsorption on doping metallic sites
6.3. Light-harvesting antennas
6.4. Nanomechanical systems

7. Conclusions
Acknowledgements
References






































































































Corresponding Author Contact InformationCorresponding author at: Department of Chemistry, University of Illinois at Chicago, 845 W Taylor St, Room 4500 SES, Chicago, IL 60607, United States.










Coordination Chemistry Reviews
Volume 253, Issues 23-24, December 2009, Pages 2852-2871
Functional Hybrid Nanomaterials: - Design, Synthesis, Structure, Properties and Applications


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