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

Walter Orellana

doi:10.1063/1.2889471

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

Walter Orellana

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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 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.

Original language	English
Article number	093109
Journal	Applied Physics Letters
Volume	92
Issue number	9
DOIs	https://doi.org/10.1063/1.2889471
Publication status	Published - 2008

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.2889471

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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",

note = "Funding Information: This work was supported by the Chilean agencies FONDECYT under Grant No. 1050197 and Anillo Bicentenario through the Project No. ACT24/2006.",

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journal = "Applied Physics Letters",

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

AU - Orellana, Walter

N1 - Funding Information: This work was supported by the Chilean agencies FONDECYT under Grant No. 1050197 and Anillo Bicentenario through the Project No. ACT24/2006.

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.

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JF - Applied Physics Letters

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

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