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Theoretical study of the adsorption of acetylene on the Si(001) surface

Sorescu, DC and Jordan, KD (2000) Theoretical study of the adsorption of acetylene on the Si(001) surface. Journal of Physical Chemistry B, 104 (34). 8259 - 8267. ISSN 1089-5647

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Recent STM measurements and electronic structure calculations have revealed that the Si(001)/acetylene surface is far more complex than previously assumed, with there being at least three different binding arrangements of an acetylene molecule on the surface. In the present study density functional theory with slab models and periodic boundary conditions are used to study the adsorption of acetylene on the Si(001) surface. Nine different local potential energy minima, including three not previously described, are characterized. The relative stability of the two lowest energy structures is found to reverse with increasing surface coverage. The minimum energy pathways between selected pairs of local minima are calculated.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Sorescu, DC
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 31 August 2000
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 104
Number: 34
Page Range: 8259 - 8267
DOI or Unique Handle: 10.1021/jp001353n
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5647
Date Deposited: 12 Nov 2012 15:13
Last Modified: 13 Oct 2017 21:55


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