First principles total energy calculations of the adsorption of germane and digermane on Si(001)-c(2×4)

Sánchez-Castillo, A.; Cocoletzi, Gregorio H.; Takeuchi, Noboru

doi:10.1016/j.susc.2003.09.026

Cited by 3 publications

(2 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Dimer Si1–Si2's bond length is 2.41 Å, and dimer Si3–Si4's bond length is 2.47 Å. This asymmetric behavior has been previously observed in the adsorption of SiH 2 and GeH 2 on Si(001) surfaces. The distortion of the end-bridge structure is generally of Jahn–Teller type, enhancing the stability by the symmetry breaking, causing the dimer to be nonmetallic.…”

Section: Adsorption Of a Single Styrene Moleculesupporting

confidence: 77%

Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms

Takeuchi

Kanai

2011

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

Detailed reaction mechanisms for the chiral adsorption of styrene molecules on the reconstructed Si-(001)-c(2 Â 4) surface are investigated using first principles calculations based on density functional theory. The most stable configuration corresponds to the R chirality on the so-called "on-top" site, where the molecule is adsorbed on a single silicon dimer. The on-top styrene adsorption does not encounter reaction barriers, but there is a small energy barrier following an intermediate metastable state associated with the styrene adsorption on bridge sites between two Si dimers (the "singleend-bridge" site, or SEB). Our calculations show that when the first styrene molecule is adsorbed in the SEB configuration, there is no energy barrier associated with the adsorption of the second molecule. This cooperative effect leads to the experimentally observed "paired end-bridge" configuration.

show abstract

Section: Adsorption Of a Single Styrene Moleculesupporting

confidence: 77%

Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms

Takeuchi

Kanai

2011

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

show abstract

“…Upon acetylene adsorption, the Si1ASi2 and Si3ASi4 bond lengths are increased to 2.41 Å , and 2.47 Å , respectively, indicating a weakening of the bonds. This asymmetric behavior has been previously observed in the adsorption of SiH 2 [26], GeH 2 [27] on Si(0 0 1) surfaces. This distortion of the end-bridge structure makes it nonmetallic and enhances its stability [16].…”

Section: Absorption Structuressupporting

confidence: 75%

First principles calculations of the adsorption of acetylene on the Si(001) surface at low and full coverage

Takeuchi

2007

Surface Science

Self Cite

View full text Add to dashboard Cite

First principles total energy studies of the adsorption of germane on Ge(001)-c(2×4)

Cocoletzi

Hernández

Takeuchi³

2005

Thin Solid Films

View full text Add to dashboard Cite

First principles total energy calculations of the adsorption of germane and digermane on Si(001)-c(2×4)

Cited by 3 publications

References 17 publications

Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms

Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms

First principles calculations of the adsorption of acetylene on the Si(001) surface at low and full coverage

First principles total energy studies of the adsorption of germane on Ge(001)-c(2×4)

Contact Info

Product

Resources

About