Prev. Article Next Article Table of Contents

Article

Theoretical Study of the Adsorption of Acetylene on the Si(001) Surface

Figures
Citing Articles

Your current credentials do not allow retrieval of the full text.

Purchase the full-text

PDF/HTML,
figures/images,
references and tables,
(where available)

Dan C. Sorescu and Kenneth D. Jordan*

Department of Chemistry and the Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260

J. Phys. Chem. B, 2000, 104 (34), pp 8259–8267

DOI: 10.1021/jp001353n

Publication Date (Web): August 3, 2000

Section:

Surface Chemistry and Colloids

Abstract

Recent STM measurements and electronic structure calculations have revealed that the Si(001)/acetylene surface is far more complex than previously assumed, with there being at least three different binding arrangements of an acetylene molecule on the surface. In the present study density functional theory with slab models and periodic boundary conditions are used to study the adsorption of acetylene on the Si(001) surface. Nine different local potential energy minima, including three not previously described, are characterized. The relative stability of the two lowest energy structures is found to reverse with increasing surface coverage. The minimum energy pathways between selected pairs of local minima are calculated.

View: Full Text HTML | Hi-Res PDF | PDF w/ Links

Citing Articles

View all 58 citing articles

Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 20 ACS Journal articles (5 most recent appear below).

Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms
Noboru Takeuchi , Yosuke Kanai
The Journal of Physical Chemistry C2011 Article ASAP
- Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms
  Noboru Takeuchi , Yosuke Kanai
  The Journal of Physical Chemistry C2011 Article ASAP
  Detailed reaction mechanisms for the chiral adsorption of styrene molecules on the reconstructed Si(001)-c(2 × 4) surface are investigated using first principles calculations based on density functional theory. The most stable configuration corresponds to ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Density-Functional Calculations of the Adsorption and Reaction of Acetic Acid on Ge(001)
Hyung-Jin Kim and Jun-Hyung Cho
The Journal of Physical Chemistry C2008 112 (17), 6947-6952
- Density-Functional Calculations of the Adsorption and Reaction of Acetic Acid on Ge(001)
  Hyung-Jin Kim and Jun-Hyung Cho
  The Journal of Physical Chemistry C2008 112 (17), 6947-6952
  The adsorption and reaction of acetic acid on the Ge(001) surface are investigated by first-principles density-functional calculations. We find that the carbonyl O atom initially bonds to the down Ge atom of the buckled dimer, and subsequently, OH ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Precursor π-Complex in the Addition of Vinyl Bromide on Si(100)
Q. J. Zhang, J. L. Wang, and Z. F. Liu
The Journal of Physical Chemistry C2007 111 (17), 6365-6371
- Precursor π-Complex in the Addition of Vinyl Bromide on Si(100)
  Q. J. Zhang, J. L. Wang, and Z. F. Liu
  The Journal of Physical Chemistry C2007 111 (17), 6365-6371
  The addition of vinyl bromide to a Si dimer on Si(100) is re-examined by first principles calculations, to resolve the conflicting conclusions between experimental and theoretical studies. The orientation of the VB molecule relative to the titled silicon ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Density Functional Study of the Dissociative Adsorption of Aromatic Molecules on the Si(100) Surface: On the Way from Benzene to Larger Polycyclic Hydrocarbons
Francesca Nunzi, Antonio Sgamellotti, and Nazzareno Re
The Journal of Physical Chemistry C2007 111 (3), 1392-1401
- Density Functional Study of the Dissociative Adsorption of Aromatic Molecules on the Si(100) Surface: On the Way from Benzene to Larger Polycyclic Hydrocarbons
  Francesca Nunzi, Antonio Sgamellotti, and Nazzareno Re
  The Journal of Physical Chemistry C2007 111 (3), 1392-1401
  Density functional calculations have been performed on possible mechanisms for the hypothetic C−H bond cleavage process of benzene chemisorbed on the Si(100) surface, in order to shed light on the analogous process on larger polycyclic aromatic ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Nonradical Mechanisms for the Uncatalyzed Thermal Functionalization of Silicon Surfaces by Alkenes and Alkynes: A Density Functional Study
Cecilia Coletti, Alessandro Marrone, Giacomo Giorgi, Antonio Sgamellotti, Gianfranco Cerofolini, and Nazzareno Re
Langmuir2006 22 (24), 9949-9956
- Nonradical Mechanisms for the Uncatalyzed Thermal Functionalization of Silicon Surfaces by Alkenes and Alkynes: A Density Functional Study
  Cecilia Coletti, Alessandro Marrone, Giacomo Giorgi, Antonio Sgamellotti, Gianfranco Cerofolini, and Nazzareno Re
  Langmuir2006 22 (24), 9949-9956
  We propose a new concerted mechanism for the uncatalyzed hydrosilylation of terminal alkenes and alkynes, alternative to the conventional radical-based mechanism. Density functional calculations have been carried out on these and on previously proposed ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links