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Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms
Joint Authors
Santos, Gil Nonato
Ladines, Alvin Noe
Villagracia, Al Rey
Mananghaya, Michael
Rodulfo, Emmanuel
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-06-14
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
This study addresses the inherent difficulty in synthesizing single-walled carbon nanotubes (SWCNTs) with uniform chirality and well-defined electronic properties through the introduction of dopants, topological defects, and intercalation of metals.
Depending on the desired application, one can modify the electronic and magnetic properties of SWCNTs through an appropriate introduction of imperfections.
This scheme broadens the application areas of SWCNTs.
Under this motivation, we present our ongoing investigations of the following models: (i) (10, 0) and (5, 5) SWCNT doped with nitrogen (CNxNT), (ii) (10, 0) and (5, 5) SWCNT with pyridine-like defects (3NV-CNxNT), (iii) (10, 0) SWCNT with porphyrine-like defects (4ND-CNxNT).
Models (ii) and (iii) were chemically functionalized with 14 transition metals (TMs): Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Pt and Au.
Using the spin-unrestricted density functional theory (DFT), stable configurations, deformations, formation and binding energies, the effects of the doping concentration of nitrogen, pyridine-like and porphyrine-like defects on the electronic properties were all examined.
Results reveal that the electronic properties of SWCNTs show strong dependence on the concentration and configuration of nitrogen impurities, its defects, and the TMs adsorbed.
American Psychological Association (APA)
Mananghaya, Michael& Rodulfo, Emmanuel& Santos, Gil Nonato& Villagracia, Al Rey& Ladines, Alvin Noe. 2012. Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms. Journal of Nanomaterials،Vol. 2012, no. 2012, pp.1-14.
https://search.emarefa.net/detail/BIM-1029127
Modern Language Association (MLA)
Mananghaya, Michael…[et al.]. Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms. Journal of Nanomaterials No. 2012 (2012), pp.1-14.
https://search.emarefa.net/detail/BIM-1029127
American Medical Association (AMA)
Mananghaya, Michael& Rodulfo, Emmanuel& Santos, Gil Nonato& Villagracia, Al Rey& Ladines, Alvin Noe. Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms. Journal of Nanomaterials. 2012. Vol. 2012, no. 2012, pp.1-14.
https://search.emarefa.net/detail/BIM-1029127
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1029127