Stability and bonding properties of finite single-walled carbon nanotubes adsorbed on Si(001)

Resultado de la investigación: Article

7 Citas (Scopus)

Resumen

The stability and bonding properties of capped single-walled carbon nanotubes (CNTs) adsorbed on the Si(001) surface are addressed by density-functional theory calculations. We study the armchair (5,5) and the zigzag (9,0) CNTs with a similar length of about 24 Å, which are adsorbed parallel and perpendicular to the dimer direction of the reconstructed Si(001) surface. At the equilibrium geometries, both CNTs form covalent bonds with the substrates with binding energies ranging from 0.40 to 0.62 eV per C-Si bond. These bonds only form when neighboring C and Si atoms are closer than 2.13 Å. We find a preferential direction for the CNT adsorptions along the dimers where the zigzag CNT is found to be the most stable. Changes in the Si(001) band structures after the CNT adsorption are also discussed.

Idioma originalEnglish
Número de artículo093109
PublicaciónApplied Physics Letters
Volumen92
N.º9
DOI
EstadoPublished - 2008

Huella dactilar

carbon nanotubes
dimers
adsorption
covalent bonds
binding energy
density functional theory
geometry
atoms

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Citar esto

@article{539d486672894d3988e00aa425ed0eaf,
title = "Stability and bonding properties of finite single-walled carbon nanotubes adsorbed on Si(001)",
abstract = "The stability and bonding properties of capped single-walled carbon nanotubes (CNTs) adsorbed on the Si(001) surface are addressed by density-functional theory calculations. We study the armchair (5,5) and the zigzag (9,0) CNTs with a similar length of about 24 {\AA}, which are adsorbed parallel and perpendicular to the dimer direction of the reconstructed Si(001) surface. At the equilibrium geometries, both CNTs form covalent bonds with the substrates with binding energies ranging from 0.40 to 0.62 eV per C-Si bond. These bonds only form when neighboring C and Si atoms are closer than 2.13 {\AA}. We find a preferential direction for the CNT adsorptions along the dimers where the zigzag CNT is found to be the most stable. Changes in the Si(001) band structures after the CNT adsorption are also discussed.",
author = "Walter Orellana",
year = "2008",
doi = "10.1063/1.2889471",
language = "English",
volume = "92",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics",
number = "9",

}

TY - JOUR

T1 - Stability and bonding properties of finite single-walled carbon nanotubes adsorbed on Si(001)

AU - Orellana, Walter

PY - 2008

Y1 - 2008

N2 - The stability and bonding properties of capped single-walled carbon nanotubes (CNTs) adsorbed on the Si(001) surface are addressed by density-functional theory calculations. We study the armchair (5,5) and the zigzag (9,0) CNTs with a similar length of about 24 Å, which are adsorbed parallel and perpendicular to the dimer direction of the reconstructed Si(001) surface. At the equilibrium geometries, both CNTs form covalent bonds with the substrates with binding energies ranging from 0.40 to 0.62 eV per C-Si bond. These bonds only form when neighboring C and Si atoms are closer than 2.13 Å. We find a preferential direction for the CNT adsorptions along the dimers where the zigzag CNT is found to be the most stable. Changes in the Si(001) band structures after the CNT adsorption are also discussed.

AB - The stability and bonding properties of capped single-walled carbon nanotubes (CNTs) adsorbed on the Si(001) surface are addressed by density-functional theory calculations. We study the armchair (5,5) and the zigzag (9,0) CNTs with a similar length of about 24 Å, which are adsorbed parallel and perpendicular to the dimer direction of the reconstructed Si(001) surface. At the equilibrium geometries, both CNTs form covalent bonds with the substrates with binding energies ranging from 0.40 to 0.62 eV per C-Si bond. These bonds only form when neighboring C and Si atoms are closer than 2.13 Å. We find a preferential direction for the CNT adsorptions along the dimers where the zigzag CNT is found to be the most stable. Changes in the Si(001) band structures after the CNT adsorption are also discussed.

UR - http://www.scopus.com/inward/record.url?scp=40549133284&partnerID=8YFLogxK

U2 - 10.1063/1.2889471

DO - 10.1063/1.2889471

M3 - Article

AN - SCOPUS:40549133284

VL - 92

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 9

M1 - 093109

ER -