Ab initio molecular dynamics of H2 desorption from Si(100)-2 × 1

Antônio J.R. Da Silva; Michelle R. Radeke; Emily A. Carter

doi:10.1016/S0039-6028(97)00124-6

Ab initio molecular dynamics of H₂ desorption from Si(100)-2 × 1

Antônio J.R. Da Silva, Michelle R. Radeke, Emily A. Carter

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

27 Scopus citations

Abstract

We present the first ab initio molecular dynamics (AIMD) trajectories of two competing mechanisms proposed for H₂ desorption from Si(100)-2 × 1. We show that silicon dihydride species are the most likely desorption precursors and that surface corrugation is responsible for focusing desorbing trajectories, based on comparisons with experimental dynamical data. The equal roles played by the transition state (TS) structure and post-detachment dynamics is emphasized.

Original language	English (US)
Pages (from-to)	L628-L635
Journal	Surface Science
Volume	381
Issue number	2-3
DOIs	https://doi.org/10.1016/S0039-6028(97)00124-6
State	Published - Jun 10 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

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

Keywords

Ab initio quantum chemical methods and calculations
Hydrogen
Models of surface chemical reactions
Molecular dynamics
Silicon

Access to Document

10.1016/S0039-6028(97)00124-6

Cite this

@article{53d0ede3475643d6bed95d4de6e8e5eb,

title = "Ab initio molecular dynamics of H2 desorption from Si(100)-2 × 1",

abstract = "We present the first ab initio molecular dynamics (AIMD) trajectories of two competing mechanisms proposed for H2 desorption from Si(100)-2 × 1. We show that silicon dihydride species are the most likely desorption precursors and that surface corrugation is responsible for focusing desorbing trajectories, based on comparisons with experimental dynamical data. The equal roles played by the transition state (TS) structure and post-detachment dynamics is emphasized.",

keywords = "Ab initio quantum chemical methods and calculations, Hydrogen, Models of surface chemical reactions, Molecular dynamics, Silicon",

author = "{Da Silva}, {Ant{\^o}nio J.R.} and Radeke, {Michelle R.} and Carter, {Emily A.}",

note = "Funding Information: This research was supported by the Air Force Office of Scientific Research. E.A.C. also acknowledges awards from the Camille and Henry Dreyfus Foundation and the Alfred P. Sloan Foundation.",

year = "1997",

month = jun,

day = "10",

doi = "10.1016/S0039-6028(97)00124-6",

language = "English (US)",

volume = "381",

pages = "L628--L635",

journal = "Surface Science",

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publisher = "Elsevier",

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TY - JOUR

T1 - Ab initio molecular dynamics of H2 desorption from Si(100)-2 × 1

AU - Da Silva, Antônio J.R.

AU - Radeke, Michelle R.

AU - Carter, Emily A.

N1 - Funding Information: This research was supported by the Air Force Office of Scientific Research. E.A.C. also acknowledges awards from the Camille and Henry Dreyfus Foundation and the Alfred P. Sloan Foundation.

PY - 1997/6/10

Y1 - 1997/6/10

N2 - We present the first ab initio molecular dynamics (AIMD) trajectories of two competing mechanisms proposed for H2 desorption from Si(100)-2 × 1. We show that silicon dihydride species are the most likely desorption precursors and that surface corrugation is responsible for focusing desorbing trajectories, based on comparisons with experimental dynamical data. The equal roles played by the transition state (TS) structure and post-detachment dynamics is emphasized.

AB - We present the first ab initio molecular dynamics (AIMD) trajectories of two competing mechanisms proposed for H2 desorption from Si(100)-2 × 1. We show that silicon dihydride species are the most likely desorption precursors and that surface corrugation is responsible for focusing desorbing trajectories, based on comparisons with experimental dynamical data. The equal roles played by the transition state (TS) structure and post-detachment dynamics is emphasized.

KW - Ab initio quantum chemical methods and calculations

KW - Hydrogen

KW - Models of surface chemical reactions

KW - Molecular dynamics

KW - Silicon

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U2 - 10.1016/S0039-6028(97)00124-6

DO - 10.1016/S0039-6028(97)00124-6

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