Mechanism of H                         2                          desorption from H-terminated Si(001) surfaces

T. Watanabe; T. Hoshino; I. Ohdomari

doi:10.1016/S0169-4332(97)80053-0

Mechanism of H ₂ desorption from H-terminated Si(001) surfaces

T. Watanabe^*, T. Hoshino, I. Ohdomari

^*Corresponding author for this work

School of Fundamental Science and Engineering

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

7 Citations (Scopus)

Abstract

Semiempirical molecular orbital calculations were performed to investigate the mechanism of H ₂ desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

Original language	English
Pages (from-to)	67-71
Number of pages	5
Journal	Applied Surface Science
Volume	117-118
DOIs	https://doi.org/10.1016/S0169-4332(97)80053-0
Publication status	Published - 1997 Jun 2

Keywords

Lowest energy pathway
Recombinative desorption
Semiempirical molecular orbital method
Si dihydride
TS

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

Access to Document

10.1016/S0169-4332(97)80053-0

Cite this

@article{2926a6706b574c8386be0530bdb760f1,

title = " Mechanism of H 2 desorption from H-terminated Si(001) surfaces ",

abstract = " Semiempirical molecular orbital calculations were performed to investigate the mechanism of H 2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is. ",

keywords = "Lowest energy pathway, Recombinative desorption, Semiempirical molecular orbital method, Si dihydride, TS",

author = "T. Watanabe and T. Hoshino and I. Ohdomari",

note = "Funding Information: The authors are grateful to Japan HEWLETT PACKEARD Co. for donation of a part of workstation computer. This work has been supportedb y a Grant-in-aid for specially promoted research from the Ministry of Education, Science and Culture, Japan.",

year = "1997",

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doi = "10.1016/S0169-4332(97)80053-0",

language = "English",

volume = "117-118",

pages = "67--71",

journal = "Applied Surface Science",

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T1 - Mechanism of H 2 desorption from H-terminated Si(001) surfaces

AU - Watanabe, T.

AU - Hoshino, T.

AU - Ohdomari, I.

N1 - Funding Information: The authors are grateful to Japan HEWLETT PACKEARD Co. for donation of a part of workstation computer. This work has been supportedb y a Grant-in-aid for specially promoted research from the Ministry of Education, Science and Culture, Japan.

PY - 1997/6/2

Y1 - 1997/6/2

N2 - Semiempirical molecular orbital calculations were performed to investigate the mechanism of H 2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

AB - Semiempirical molecular orbital calculations were performed to investigate the mechanism of H 2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

KW - Lowest energy pathway

KW - Recombinative desorption

KW - Semiempirical molecular orbital method

KW - Si dihydride

KW - TS

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