Mechanism and energetics of dissociative adsorption of SiH3 on the hydrogen-terminated Si (0 0 1) -( 2×1 ) surface

Stephen P. Walch; Shyam Ramalingam; Eray S. Aydil; Dimitrios Maroudas

doi:10.1016/S0009-2614(00)01007-1

Mechanism and energetics of dissociative adsorption of SiH₃ on the hydrogen-terminated Si (0 0 1) -( 2×1 ) surface

Stephen P. Walch, Shyam Ramalingam, Eray S. Aydil, Dimitrios Maroudas

Chemical and Biomolecular Engineering

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

Abstract

A comprehensive theoretical study is presented of the adsorption mechanism and energetics of the silyl (SiH₃) radical on the Si(001)-(2×1) surface terminated by one monolayer of hydrogen atoms. SiH₃ adsorbs on the surface dissociatively through an insertion reaction that involves breaking of the Si-Si surface dimer bond and subsequent transfer of an H atom from the radical to an atom of the broken dimer, thus leading to formation of two surface dihydride (SiH₂) species. The structure and energies of the corresponding equilibrium and transition-state configurations are presented, as well as detailed energetics along the reaction pathway.

Original language	English (US)
Pages (from-to)	304-310
Number of pages	7
Journal	Chemical Physics Letters
Volume	329
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)01007-1
State	Published - Oct 20 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)01007-1

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title = "Mechanism and energetics of dissociative adsorption of SiH3 on the hydrogen-terminated Si (0 0 1) -( 2×1 ) surface",

abstract = "A comprehensive theoretical study is presented of the adsorption mechanism and energetics of the silyl (SiH3) radical on the Si(001)-(2×1) surface terminated by one monolayer of hydrogen atoms. SiH3 adsorbs on the surface dissociatively through an insertion reaction that involves breaking of the Si-Si surface dimer bond and subsequent transfer of an H atom from the radical to an atom of the broken dimer, thus leading to formation of two surface dihydride (SiH2) species. The structure and energies of the corresponding equilibrium and transition-state configurations are presented, as well as detailed energetics along the reaction pathway.",

author = "Walch, {Stephen P.} and Shyam Ramalingam and Aydil, {Eray S.} and Dimitrios Maroudas",

note = "Funding Information: This work was supported by the Universities Space Research Association Cooperative Agreement No. NCC 2-1006 (Award No. 8008-003-001-001), by the NSF/DoE Partnership for Basic Plasma Science and Engineering (Award No. DMR-9713280), and by the Camille and Henry Dreyfus Foundation through a Camille Dreyfus Teacher-Scholar Award to one of the authors (D.M.). Another author (S.P.W.) was supported by NASA Contract No. NAS2-14031 to ELORET. ",

year = "2000",

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doi = "10.1016/S0009-2614(00)01007-1",

language = "English (US)",

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T1 - Mechanism and energetics of dissociative adsorption of SiH3 on the hydrogen-terminated Si (0 0 1) -( 2×1 ) surface

AU - Walch, Stephen P.

AU - Ramalingam, Shyam

AU - Aydil, Eray S.

AU - Maroudas, Dimitrios

N1 - Funding Information: This work was supported by the Universities Space Research Association Cooperative Agreement No. NCC 2-1006 (Award No. 8008-003-001-001), by the NSF/DoE Partnership for Basic Plasma Science and Engineering (Award No. DMR-9713280), and by the Camille and Henry Dreyfus Foundation through a Camille Dreyfus Teacher-Scholar Award to one of the authors (D.M.). Another author (S.P.W.) was supported by NASA Contract No. NAS2-14031 to ELORET.

PY - 2000/10/20

Y1 - 2000/10/20

N2 - A comprehensive theoretical study is presented of the adsorption mechanism and energetics of the silyl (SiH3) radical on the Si(001)-(2×1) surface terminated by one monolayer of hydrogen atoms. SiH3 adsorbs on the surface dissociatively through an insertion reaction that involves breaking of the Si-Si surface dimer bond and subsequent transfer of an H atom from the radical to an atom of the broken dimer, thus leading to formation of two surface dihydride (SiH2) species. The structure and energies of the corresponding equilibrium and transition-state configurations are presented, as well as detailed energetics along the reaction pathway.

AB - A comprehensive theoretical study is presented of the adsorption mechanism and energetics of the silyl (SiH3) radical on the Si(001)-(2×1) surface terminated by one monolayer of hydrogen atoms. SiH3 adsorbs on the surface dissociatively through an insertion reaction that involves breaking of the Si-Si surface dimer bond and subsequent transfer of an H atom from the radical to an atom of the broken dimer, thus leading to formation of two surface dihydride (SiH2) species. The structure and energies of the corresponding equilibrium and transition-state configurations are presented, as well as detailed energetics along the reaction pathway.

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U2 - 10.1016/S0009-2614(00)01007-1

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VL - 329

SP - 304

EP - 310

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Mechanism and energetics of dissociative adsorption of SiH₃ on the hydrogen-terminated Si (0 0 1) -( 2×1 ) surface

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