Study of H:Si(113)2×2 structure by scanning tunneling microscopy and ab initio calculation

Shinsuke Hara; Toru Suzuki; Issei Takahashi; Takaki Ohsumi; Kazuyuki Fuse; Hiroki I. Fujishiro; Katsumi Irokawa; Hirofumi Miki; Akira Kawazu

doi:10.1380/ejssnt.2010.261

Study of H:Si(113)2×2 structure by scanning tunneling microscopy and ab initio calculation

Shinsuke Hara
, Toru Suzuki
, Issei Takahashi
, Takaki Ohsumi
, Kazuyuki Fuse
, Hiroki I. Fujishiro
, Katsumi Irokawa
, Hirofumi Miki
, Akira Kawazu

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

2 Citations (Scopus)

Abstract

The H:Si(113) structure has been studied by scanning tunneling microscopy and ab initio caluculation. After exposing hydrogen atoms on a clean Si(113) surface, 2×n:H (n = 2,3) structures form. High-resolution STM images reveal that these structures show three types of protrusions. Islands growing one-dimensionally are observed on the local surface area. We performed an ab initio calculation for several possible structural models of the 2×2:H structure. Comparison of observed STM images and simulated images obtained by ab initio calculation clarifies that the structural model composed of a pentamer without an interstitial atom and two three-coordinated site atoms is most favorable. Energy analysis indicates that this structural model is most stable. Based on these results, a structural model of the 2×3:H structure is also proposed. The 2×n:H structures are expected to have anisotropic surface strain.

Original language	English
Pages (from-to)	261-265
Number of pages	5
Journal	e-Journal of Surface Science and Nanotechnology
Volume	8
DOIs	https://doi.org/10.1380/ejssnt.2010.261
Publication status	Published - 29 May 2010

Keywords

Ab initio quantum chemical methods and calculations
Hydrogen atom
Scanning tunneling microscopy
Silicon
Surface relaxation and reconstruction

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10.1380/ejssnt.2010.261

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title = "Study of H:Si(113)2×2 structure by scanning tunneling microscopy and ab initio calculation",

abstract = "The H:Si(113) structure has been studied by scanning tunneling microscopy and ab initio caluculation. After exposing hydrogen atoms on a clean Si(113) surface, 2×n:H (n = 2,3) structures form. High-resolution STM images reveal that these structures show three types of protrusions. Islands growing one-dimensionally are observed on the local surface area. We performed an ab initio calculation for several possible structural models of the 2×2:H structure. Comparison of observed STM images and simulated images obtained by ab initio calculation clarifies that the structural model composed of a pentamer without an interstitial atom and two three-coordinated site atoms is most favorable. Energy analysis indicates that this structural model is most stable. Based on these results, a structural model of the 2×3:H structure is also proposed. The 2×n:H structures are expected to have anisotropic surface strain.",

keywords = "Ab initio quantum chemical methods and calculations, Hydrogen atom, Scanning tunneling microscopy, Silicon, Surface relaxation and reconstruction",

author = "Shinsuke Hara and Toru Suzuki and Issei Takahashi and Takaki Ohsumi and Kazuyuki Fuse and Fujishiro, \{Hiroki I.\} and Katsumi Irokawa and Hirofumi Miki and Akira Kawazu",

year = "2010",

month = may,

day = "29",

doi = "10.1380/ejssnt.2010.261",

language = "English",

volume = "8",

pages = "261--265",

journal = "e-Journal of Surface Science and Nanotechnology",

issn = "1348-0391",

publisher = "The Japan Society of Vacuum and Surface Science",

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TY - JOUR

T1 - Study of H:Si(113)2×2 structure by scanning tunneling microscopy and ab initio calculation

AU - Hara, Shinsuke

AU - Suzuki, Toru

AU - Takahashi, Issei

AU - Ohsumi, Takaki

AU - Fuse, Kazuyuki

AU - Fujishiro, Hiroki I.

AU - Irokawa, Katsumi

AU - Miki, Hirofumi

AU - Kawazu, Akira

PY - 2010/5/29

Y1 - 2010/5/29

N2 - The H:Si(113) structure has been studied by scanning tunneling microscopy and ab initio caluculation. After exposing hydrogen atoms on a clean Si(113) surface, 2×n:H (n = 2,3) structures form. High-resolution STM images reveal that these structures show three types of protrusions. Islands growing one-dimensionally are observed on the local surface area. We performed an ab initio calculation for several possible structural models of the 2×2:H structure. Comparison of observed STM images and simulated images obtained by ab initio calculation clarifies that the structural model composed of a pentamer without an interstitial atom and two three-coordinated site atoms is most favorable. Energy analysis indicates that this structural model is most stable. Based on these results, a structural model of the 2×3:H structure is also proposed. The 2×n:H structures are expected to have anisotropic surface strain.

AB - The H:Si(113) structure has been studied by scanning tunneling microscopy and ab initio caluculation. After exposing hydrogen atoms on a clean Si(113) surface, 2×n:H (n = 2,3) structures form. High-resolution STM images reveal that these structures show three types of protrusions. Islands growing one-dimensionally are observed on the local surface area. We performed an ab initio calculation for several possible structural models of the 2×2:H structure. Comparison of observed STM images and simulated images obtained by ab initio calculation clarifies that the structural model composed of a pentamer without an interstitial atom and two three-coordinated site atoms is most favorable. Energy analysis indicates that this structural model is most stable. Based on these results, a structural model of the 2×3:H structure is also proposed. The 2×n:H structures are expected to have anisotropic surface strain.

KW - Ab initio quantum chemical methods and calculations

KW - Hydrogen atom

KW - Scanning tunneling microscopy

KW - Silicon

KW - Surface relaxation and reconstruction

UR - https://www.scopus.com/pages/publications/77957867743

U2 - 10.1380/ejssnt.2010.261

DO - 10.1380/ejssnt.2010.261

M3 - Article

AN - SCOPUS:77957867743

SN - 1348-0391

VL - 8

SP - 261

EP - 265

JO - e-Journal of Surface Science and Nanotechnology

JF - e-Journal of Surface Science and Nanotechnology

ER -

Study of H:Si(113)2×2 structure by scanning tunneling microscopy and ab initio calculation

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Keywords

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