Detailed Information

Cited 0 time in webofscience Cited 0 time in scopus
Metadata Downloads

Dehydrogenation of 1,4-cyclohexadiene on Si(001): A first-principles study

Authors
Ko, Jae-KwonCho, Jun-Hyung
Issue Date
Mar-2008
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.77, no.11, pp.1 - 6
Indexed
SCIE
SCOPUS
Journal Title
PHYSICAL REVIEW B
Volume
77
Number
11
Start Page
1
End Page
6
URI
https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/178894
DOI
10.1103/PhysRevB.77.115329
ISSN
1098-0121
Abstract
The adsorption and reaction of 1,4-cyclohexadiene on the Si (001) surface are investigated by first-principles density-functional calculations. We find that there are two kinds of single di-sigma bonding configurations: One is the on-top (OT) structure on top of a single Si dimer and the other is the end-bridge (EB) structure across the ends of two adjacent Si dimers in the same dimer row. Formation of the OT and EB structures is kinetically facilitated through the pi-complex precursor state in which the electron-deficient down Si atom of the buckled dimer attracts the pi bond of 1,4-cyclohexadiene. However, there exists a drastic difference in dehydrogenation kinetics of the two single di-sigma bonding configurations. Dehydrogenation of the OT structure hardly takes place because of the existence of a high activation barrier of 1.34 eV, whereas that of the EB structure is kinetically feasible at room temperature with a relatively lower activation barrier of 0.68 eV. Thus, we can say that the recently observed dehydrogenation process in the single di-sigma bonding configuration would be associated with the EB structure rather than the OT structure. We also discuss the recent experimental data about the desorption of produced benzene and the formation of double di-sigma bonding configuration.
Files in This Item
Go to Link
Appears in
Collections
서울 자연과학대학 > 서울 물리학과 > 1. Journal Articles

qrcode

Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.

Related Researcher

Researcher Cho, Jun Hyung photo

Cho, Jun Hyung
COLLEGE OF NATURAL SCIENCES (DEPARTMENT OF PHYSICS)
Read more

Altmetrics

Total Views & Downloads

BROWSE