Adsorption of cyclopentene on the Si(001) surface: A first-principles study
- 28 November 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 64 (23), 235420
- https://doi.org/10.1103/physrevb.64.235420
Abstract
We study the adsorption of cyclopentene on the Si(001) surface by first-principles density-functional calculations within the generalized-gradient approximation. At low coverages cyclopentene molecules favor adsorption on alternate Si dimers rather than on neighboring dimers along a dimer row, because of the repulsive hydrogen-hydrogen interaction between adsorbed molecules. Once such adsorption completely fills the surface, further adsorption occurs via a “three-atom” intermediate state with some energy barriers. Based on the energetics of various adsorption configurations we present a simple picture for the adsorption of cyclopentene on Si(001).Keywords
This publication has 14 references indexed in Scilit:
- Adsorbed states of cyclopentene, cyclohexene, and 1,4-cyclohexadiene on Si(1 0 0)(2×1): towards the fabrication of novel organic films/Si hybrid structuresApplied Surface Science, 2001
- Self-directed growth of molecular nanostructures on siliconNature, 2000
- Cycloaddition chemistry and formation of ordered organic monolayers on silicon (001) surfacesSurface Science, 1998
- A New Opportunity in Silicon-Based MicroelectronicsScience, 1998
- Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]Physical Review Letters, 1997
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- Efficient pseudopotentials for plane-wave calculationsPhysical Review B, 1991
- Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B, 1990
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964