Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(0 0 1) surface

K. Akagi; S. Tsuneyuki; Y. Yamashita; K. Hamaguchi; J. Yoshinobu

doi:10.1016/j.apsusc.2004.05.054

Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(0 0 1) surface

K. Akagi, S. Tsuneyuki, Y. Yamashita, K. Hamaguchi, J. Yoshinobu

Advanced Institute for Materials Research (AIMR)

Research output: Contribution to journal › Conference article › peer-review

11 Citations (Scopus)

Abstract

The atomic configuration of C ₆ H ₈ molecules chemisorbed on Si(001) surface is elucidated by the first-principles molecular dynamics method. The characteristic pattern in the STM image at ~0.6ML coverage is found to be reproduced by considerable thermal fluctuation of the molecules including the change in the molecular conformation. The reaction path and growth mechanism of the chemisorption region is also discussed based on static calculation of the activation barrier.

Original language	English
Pages (from-to)	162-167
Number of pages	6
Journal	Applied Surface Science
Volume	234
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.05.054
Publication status	Published - 2004 Jul 15
Event	The Ninth International Conference on the Formation of Semicon - Madrid, Spain Duration: 2003 Sept 15 → 2003 Sept 19

Keywords

Activation barrier
C H
Chemisorption
First-principles calculation
Molecular dynamics
Si(0 0 1)

Access to Document

10.1016/j.apsusc.2004.05.054

Cite this

@article{13fb3e37bfec4f44b0c980ab1154ce75,

title = "Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(0 0 1) surface",

abstract = " The atomic configuration of C 6 H 8 molecules chemisorbed on Si(001) surface is elucidated by the first-principles molecular dynamics method. The characteristic pattern in the STM image at ~0.6ML coverage is found to be reproduced by considerable thermal fluctuation of the molecules including the change in the molecular conformation. The reaction path and growth mechanism of the chemisorption region is also discussed based on static calculation of the activation barrier.",

keywords = "Activation barrier, C H, Chemisorption, First-principles calculation, Molecular dynamics, Si(0 0 1)",

author = "K. Akagi and S. Tsuneyuki and Y. Yamashita and K. Hamaguchi and J. Yoshinobu",

note = "Funding Information: This work was supported by the grant-in-aid for Scientific Research on Priority Areas “Surface Chemistry of Condensed Molecules” from the Ministry of Education, Culture, Sports, Science and Technology. All the calculations were performed by TAPP (Tokyo Ab-initio Program Package) [21] with our own extension on Hitachi SR8000 system of the Super Computer Center at the Institute for Solid State Physics, the University of Tokyo.; The Ninth International Conference on the Formation of Semicon ; Conference date: 15-09-2003 Through 19-09-2003",

year = "2004",

month = jul,

day = "15",

doi = "10.1016/j.apsusc.2004.05.054",

language = "English",

volume = "234",

pages = "162--167",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

number = "1-4",

}

TY - JOUR

T1 - Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(0 0 1) surface

AU - Akagi, K.

AU - Tsuneyuki, S.

AU - Yamashita, Y.

AU - Hamaguchi, K.

AU - Yoshinobu, J.

N1 - Funding Information: This work was supported by the grant-in-aid for Scientific Research on Priority Areas “Surface Chemistry of Condensed Molecules” from the Ministry of Education, Culture, Sports, Science and Technology. All the calculations were performed by TAPP (Tokyo Ab-initio Program Package) [21] with our own extension on Hitachi SR8000 system of the Super Computer Center at the Institute for Solid State Physics, the University of Tokyo.

PY - 2004/7/15

Y1 - 2004/7/15

N2 - The atomic configuration of C 6 H 8 molecules chemisorbed on Si(001) surface is elucidated by the first-principles molecular dynamics method. The characteristic pattern in the STM image at ~0.6ML coverage is found to be reproduced by considerable thermal fluctuation of the molecules including the change in the molecular conformation. The reaction path and growth mechanism of the chemisorption region is also discussed based on static calculation of the activation barrier.

AB - The atomic configuration of C 6 H 8 molecules chemisorbed on Si(001) surface is elucidated by the first-principles molecular dynamics method. The characteristic pattern in the STM image at ~0.6ML coverage is found to be reproduced by considerable thermal fluctuation of the molecules including the change in the molecular conformation. The reaction path and growth mechanism of the chemisorption region is also discussed based on static calculation of the activation barrier.

KW - Activation barrier

KW - C H

KW - Chemisorption

KW - First-principles calculation

KW - Molecular dynamics

KW - Si(0 0 1)

UR - http://www.scopus.com/inward/record.url?scp=3342961664&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=3342961664&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2004.05.054

DO - 10.1016/j.apsusc.2004.05.054

M3 - Conference article

AN - SCOPUS:3342961664

SN - 0169-4332

VL - 234

SP - 162

EP - 167

JO - Applied Surface Science

JF - Applied Surface Science

IS - 1-4

T2 - The Ninth International Conference on the Formation of Semicon

Y2 - 15 September 2003 through 19 September 2003

ER -

Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(0 0 1) surface

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this