Publication: Density functional study of ethylamine and allylamine on Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces
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Issued Date
2009
Resource Type
File Type
application/pdf
ISSN
396028
Other identifier(s)
2-s2.0-62749084964
Rights Holder(s)
Scopus
Bibliographic Citation
Surface Science. Vol 603, No.7 (2009), p.1055-1069
Suggested Citation
Prayongpan P., Michael Greenlief C. Density functional study of ethylamine and allylamine on Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces. Surface Science. Vol 603, No.7 (2009), p.1055-1069. doi:10.1016/j.susc.2009.02.025 Retrieved from: https://hdl.handle.net/20.500.14740/7193
Author(s)
Abstract
We have investigated the interactions of ethylamine and allylamine with models of the Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 semiconductor surfaces. Ab initio molecular orbital calculations, along with density functional theory (DFT), are used to examine the interaction of these amines with cluster models of the semiconductor surfaces. The transition states and final adsorption products for adsorption of the molecules are predicted. The DFT calculations show the amines form N-dative bond states with Si(1 0 0)-2 × 1 or Ge(1 0 0)-2 × 1 as the initial adsorption product. The initial dative-bond products can be further activated, resulting in N-H bond cleavage on both surfaces. The overall reaction of a given amine on Si(1 0 0) via N-H dissociation is more exothermic than on the Ge(1 0 0) surface. © 2009 Elsevier B.V. All rights reserved.
Subject(s)
Adsorption
Amination
Amines
Chemical bonds
Electric conductivity
Germanium
Molecular orbitals
Probability density function
Semiconducting germanium
Semiconducting silicon
Semiconducting silicon compounds
Semiconductor materials
Silicon
Sulfur compounds
Surface reactions
Surface treatment
Ab initio molecular orbital calculations
Allylamine
Cluster models
Dative bonds
Density-functional studies
Density-functional theories
DFT
DFT calculations
Ethylamine
H-bonds
Initial adsorptions
Overall reactions
Semi-conductor surfaces
Si(1 0 0 )
Transition state
Density functional theory
Amination
Amines
Chemical bonds
Electric conductivity
Germanium
Molecular orbitals
Probability density function
Semiconducting germanium
Semiconducting silicon
Semiconducting silicon compounds
Semiconductor materials
Silicon
Sulfur compounds
Surface reactions
Surface treatment
Ab initio molecular orbital calculations
Allylamine
Cluster models
Dative bonds
Density-functional studies
Density-functional theories
DFT
DFT calculations
Ethylamine
H-bonds
Initial adsorptions
Overall reactions
Semi-conductor surfaces
Si(1 0 0 )
Transition state
Density functional theory