Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces

K. Johnston, R.M. Nieminen

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.
LanguageEnglish
Article number085402
Number of pages8
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume76
Issue number8
DOIs
Publication statusPublished - 2 Aug 2007

Fingerprint

Polymers
adhesion
Adhesion
Adsorption
Molecules
adsorption
polymers
molecules
Carbonic Acid
carbonic acid
bridges (structures)
Propane
Benzene
Binding energy
Passivation
propane
surface properties
passivity
Surface properties
Density functional theory

Keywords

  • polymer adhesion
  • organic molecules
  • Si surfaces

Cite this

@article{bf838684920c44c082384cecebff0625,
title = "Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces",
abstract = "The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.",
keywords = "polymer adhesion, organic molecules, Si surfaces",
author = "K. Johnston and R.M. Nieminen",
year = "2007",
month = "8",
day = "2",
doi = "10.1103/PhysRevB.76.085402",
language = "English",
volume = "76",
journal = "Physical Review B: Condensed Matter and Materials Physics",
issn = "1098-0121",
number = "8",

}

TY - JOUR

T1 - Polymer adhesion

T2 - Physical Review B: Condensed Matter and Materials Physics

AU - Johnston, K.

AU - Nieminen, R.M.

PY - 2007/8/2

Y1 - 2007/8/2

N2 - The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.

AB - The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.

KW - polymer adhesion

KW - organic molecules

KW - Si surfaces

UR - http://www.scopus.com/inward/record.url?scp=34547677691&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.76.085402

DO - 10.1103/PhysRevB.76.085402

M3 - Article

VL - 76

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

IS - 8

M1 - 085402

ER -