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Theoretical calculations of voltage-dependent STM images of acetylene on the Si(001) surface

Wang, F and Sorescu, DC and Jordan, KD (2002) Theoretical calculations of voltage-dependent STM images of acetylene on the Si(001) surface. Journal of Physical Chemistry B, 106 (6). 1316 - 1321. ISSN 1089-5647

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Voltage-dependent scanning tunneling microscope (STM) images have been calculated using density functional theory (DFT) with the general gradient approximation (GGA) for five chemisorbed forms of acetylene on the Si(001) surface. The effect of electric field between the tip and sample is addressed by a high-voltage extension of the Tersoff-Hamann approach. The calculated images are used to aid in assigning the species observed in recent STM measurements on the Si(001)/acetylene system. An image which had been previously attributed to a tetracoordinated acetylene molecule is reassigned to a site with two acetylene molecules, bridging two adjacent SiSi surface dimers.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Wang, F
Sorescu, DC
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 14 February 2002
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 106
Number: 6
Page Range: 1316 - 1321
DOI or Unique Handle: 10.1021/jp0135048
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5647
Date Deposited: 12 Nov 2012 15:12
Last Modified: 02 Feb 2019 15:56


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