Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/93289
Title: Chemisorption of NH3 on Si(100)-(2 x 1): A study by first-principles ab initio and density functional theory
Authors: Loh, Z.-H.
Chuan Kang, H. 
Issue Date: 1-Feb-2000
Citation: Loh, Z.-H.,Chuan Kang, H. (2000-02-01). Chemisorption of NH3 on Si(100)-(2 x 1): A study by first-principles ab initio and density functional theory. Journal of Chemical Physics 112 (5) : 2444-2451. ScholarBank@NUS Repository.
Abstract: The energetics involved in the chemisorption of NH3 on Si(100)-(2 x 1) have been examined using ab initio and nonlocal density functional theory. One- and two-dimer cluster models were employed to model the Si(100)-(2 x 1) surface. By using various exchange-correlation functionals and Gaussian split-valence basis sets, we have obtained the geometries of the molecularly adsorbed and dissociatively chemisorbed states, as well as the hitherto unreported geometry of the transition state which exists between the two states. The geometries of the various states have been rationalized based on either electrostatic or orbital interactions. In addition, calculations were also performed on models which contain a second-adlayer ammonia molecule to yield several possible geometries for the extrinsic precursor state. The extrinsic precursor ammonia binding energies for the various geometries found are in the range of 3.93-8.80 kcal/mol. The energetics of the chemisorption process and the binding energies of the extrinsic precursor ammonia are in good agreement with available experimental data. © 2000 American Institute of Physics.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/93289
ISSN: 00219606
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

Page view(s)

34
checked on Sep 21, 2018

Google ScholarTM

Check


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