Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces

Lawrence E. Carter; Emily A. Carter

doi:10.1016/0039-6028(96)00620-6

Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces

Lawrence E. Carter, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

We have investigated the influence of translational excitation on the reactivity of atomic fluorine with the Si(100) surface via molecular dynamics simulations using a first-principles-derived interaction potential. Surface reactivity is contrasted for both clean and partially fluorinated surfaces with the results of previous simulations of F₂ molecules impinging on Si(100) surfaces, indicating many similarities between the dynamics of F atoms and F₂ molecules. Mechanisms for the reaction are proposed based on reactivity trends and scattered product energy and angular distributions, including evidence for the existence of a precursor-mediated adsorption pathway for low incident energy F atoms on partially fluorinated surfaces.

Original language	English (US)
Pages (from-to)	200-212
Number of pages	13
Journal	Surface Science
Volume	360
Issue number	1-3
DOIs	https://doi.org/10.1016/0039-6028(96)00620-6
State	Published - Jul 10 1996
Externally published	Yes

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Keywords

Atom-solid interactions
Fluorine
Low index single crystal surfaces
Models of surface chemical reactions
Molecular dynamics
Silicon
Single crystal surfaces
Solid-gas interfaces
Surface chemical reactions

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10.1016/0039-6028(96)00620-6

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title = "Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces",

abstract = "We have investigated the influence of translational excitation on the reactivity of atomic fluorine with the Si(100) surface via molecular dynamics simulations using a first-principles-derived interaction potential. Surface reactivity is contrasted for both clean and partially fluorinated surfaces with the results of previous simulations of F2 molecules impinging on Si(100) surfaces, indicating many similarities between the dynamics of F atoms and F2 molecules. Mechanisms for the reaction are proposed based on reactivity trends and scattered product energy and angular distributions, including evidence for the existence of a precursor-mediated adsorption pathway for low incident energy F atoms on partially fluorinated surfaces.",

keywords = "Atom-solid interactions, Fluorine, Low index single crystal surfaces, Models of surface chemical reactions, Molecular dynamics, Silicon, Single crystal surfaces, Solid-gas interfaces, Surface chemical reactions",

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doi = "10.1016/0039-6028(96)00620-6",

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T1 - Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces

AU - Carter, Lawrence E.

AU - Carter, Emily A.

PY - 1996/7/10

Y1 - 1996/7/10

N2 - We have investigated the influence of translational excitation on the reactivity of atomic fluorine with the Si(100) surface via molecular dynamics simulations using a first-principles-derived interaction potential. Surface reactivity is contrasted for both clean and partially fluorinated surfaces with the results of previous simulations of F2 molecules impinging on Si(100) surfaces, indicating many similarities between the dynamics of F atoms and F2 molecules. Mechanisms for the reaction are proposed based on reactivity trends and scattered product energy and angular distributions, including evidence for the existence of a precursor-mediated adsorption pathway for low incident energy F atoms on partially fluorinated surfaces.

AB - We have investigated the influence of translational excitation on the reactivity of atomic fluorine with the Si(100) surface via molecular dynamics simulations using a first-principles-derived interaction potential. Surface reactivity is contrasted for both clean and partially fluorinated surfaces with the results of previous simulations of F2 molecules impinging on Si(100) surfaces, indicating many similarities between the dynamics of F atoms and F2 molecules. Mechanisms for the reaction are proposed based on reactivity trends and scattered product energy and angular distributions, including evidence for the existence of a precursor-mediated adsorption pathway for low incident energy F atoms on partially fluorinated surfaces.

KW - Atom-solid interactions

KW - Fluorine

KW - Low index single crystal surfaces

KW - Models of surface chemical reactions

KW - Molecular dynamics

KW - Silicon

KW - Single crystal surfaces

KW - Solid-gas interfaces

KW - Surface chemical reactions

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DO - 10.1016/0039-6028(96)00620-6

M3 - Article

AN - SCOPUS:0030189683

SN - 0039-6028

VL - 360

SP - 200

EP - 212

JO - Surface Science

JF - Surface Science

IS - 1-3

ER -

Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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