Electronic and structural properties of silicon-doped carbon nanotubes

Baierle, R. J.; Fagan, Solange B.; Mota, Ronaldo; Silva, Antônio José Roque da; Fazzio, Adalberto

doi:10.1103/physrevb.64.085413

Cited by 114 publications

(83 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…We found that ∆E is positive (∼6 eV), and hence the substitution of Si is energetically unfavorable and corresponds to a local minimum in the Born-Oppenheimer surface. Following the definition by Baierle et al, 33 the substitution energy of a single Si (i.e.,…”

Section: The Difference In Energy ∆E ) E T [Swnt(si) C] -E T [Swntmentioning

confidence: 99%

Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes

et al. 2003

View full text Add to dashboard Cite

The adsorption of individual atoms on the semiconducting and metallic single-walled carbon nanotubes (SWNT) has been investigated by using the first principles pseudopotential plane wave method within density functional theory. The stable adsorption geometries and binding energies have been determined for a large number of foreign atoms ranging from alkali and simple metals to the transition metals and group IV elements. We have found that the character of the bonding and associated physical properties strongly depends on the type of adsorbed atoms, in particular, on their valence electron structure. Our results indicate that the properties of SWNTs can be modified by the adsorbed foreign atoms. Although the atoms of good conducting metals, such as Zn, Cu, Ag, and Au, form very weak bonds, transition-metal atoms such as Ti, Sc, Nb, and Ta and group IV elements C and Si are adsorbed with a relatively high binding energy. Owing to the curvature effect, these binding energies are larger than the binding energies of the same atoms on the graphite surface. We have showed that the adatom carbon can form strong and directional bonds between two SWNTs. These connects can be used to produce nanotube networks or grids. Most of the adsorbed transition-metal atoms excluding Ni, Pd, and Pt have a magnetic ground state with a significant magnetic moment. Our results suggest that carbon nanotubes can be functionalized in different ways by their coverage with different atoms, showing interesting applications such as 1D nanomagnets or nanoconductors, conducting connects, and so forth.

show abstract

Section: The Difference In Energy ∆E ) E T [Swnt(si) C] -E T [Swntmentioning

confidence: 99%

Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes

et al. 2003

View full text Add to dashboard Cite

show abstract

“…The calculated binding energy are -2.80 eV (external) and -2.46 eV (internal) and -2.61 (external) and -2.22 eV (internal) for the (10,0) and the (6,6) nanotubes, respectively. Similar to the substitutional case [7], new electronic levels near the Fermi level can be observed. In Fig.…”

Section: Resultsmentioning

confidence: 52%

“…The substitutional silicon doping in SWCNTs has been theoretically studied [7]. The formation energies are around 3.1 eV and the main electronic feature is an unoccupied level inside the band gap for a semiconductor nanotube.…”

Section: Introductionmentioning

confidence: 99%

Silicon adsorption in single walled nanotubes

Colussi¹,

Neves²,

Baierle³

2006

Braz. J. Phys.

View full text Add to dashboard Cite

Using density functional (DF) calculations and Monte Carlo (MC) simulations we have investigated the main electronic and structural properties of silicon interacting with single walled carbon nanotubes. We have investigated the silicon adsorption externally and internally in the nanotubes surface. The total energies calculations and charge density plot present that the adsorption is most stable externally with silicon forming four bonds with the C atoms and the Si-C bond distances are similar to the ones in the SiC crystal. When silicon is adsorbed in a semiconductor nanotube, a new occupied electronic level inside the band gap is observed. For the metallic tube, the electronic silicon levels are close to the Fermi energy, increasing the metallic tube character.

show abstract

“…The calculations are similar to what we have performed before for doped single wall carbon nanotubes (SWNT) [29][30][31][32][33]. They are all based on first-principles density-functional theory calculations using the SIESTA code [7], which performs a fully self-consistent calculation solving the standard Kohn-Sham equations using a numerical, strictly localized basis set to expand the KohnSham orbitals.…”

Section: Resultsmentioning

confidence: 97%