Energetics of atomic hydrogen diffusion on Si(100)

A. Vittadini; A. Selloni; M. Casarin

doi:10.1016/0039-6028(93)90649-5

Energetics of atomic hydrogen diffusion on Si(100)

A. Vittadini, A. Selloni, M. Casarin

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

66 Scopus citations

Abstract

We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100)2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H₂ recombinative desorption.

Original language	English (US)
Pages (from-to)	L625-L630
Journal	Surface Science
Volume	289
Issue number	3
DOIs	https://doi.org/10.1016/0039-6028(93)90649-5
State	Published - Jun 1 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

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

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10.1016/0039-6028(93)90649-5

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title = "Energetics of atomic hydrogen diffusion on Si(100)",

abstract = "We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100)2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H2 recombinative desorption.",

author = "A. Vittadini and A. Selloni and M. Casarin",

note = "Funding Information: Calculations were run on an IBM RS/6000 5.50w orkstationa t the DCIMA and on the Nec-SX3 of the Centro Svizzero di Calcolo Scientific0 at Manno (Ascona, Switzerland).W e are pleased to thank G. Brocks, P.J. Kelly, R. Car and A. Fortunehi for useful discussionsT. his work was in part supportedb y Progetto Calcolo Avanzato in Chimica of the Italian CNR.",

year = "1993",

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doi = "10.1016/0039-6028(93)90649-5",

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TY - JOUR

T1 - Energetics of atomic hydrogen diffusion on Si(100)

AU - Vittadini, A.

AU - Selloni, A.

AU - Casarin, M.

N1 - Funding Information: Calculations were run on an IBM RS/6000 5.50w orkstationa t the DCIMA and on the Nec-SX3 of the Centro Svizzero di Calcolo Scientific0 at Manno (Ascona, Switzerland).W e are pleased to thank G. Brocks, P.J. Kelly, R. Car and A. Fortunehi for useful discussionsT. his work was in part supportedb y Progetto Calcolo Avanzato in Chimica of the Italian CNR.

PY - 1993/6/1

Y1 - 1993/6/1

N2 - We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100)2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H2 recombinative desorption.

AB - We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100)2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H2 recombinative desorption.

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U2 - 10.1016/0039-6028(93)90649-5

DO - 10.1016/0039-6028(93)90649-5

M3 - Article

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VL - 289

SP - L625-L630

JO - Surface Science

JF - Surface Science

IS - 3

ER -

Energetics of atomic hydrogen diffusion on Si(100)

Abstract

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