A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2X1 surface

Cited 61 time in webofscience Cited 63 time in scopus
  • Hit : 546
  • Download : 0
We use density functional theory to investigate the self-directed growth mechanism of molecular nanowires on the Si (100)-2x1 monohydride surface from the molecular precursors styrene (H2C=CH-C6H5) and propylene (H2C=CH-CH3). The reaction is initiated using a scanning tunneling microscope tip to create a Si dangling bond on the surface. This dangling bond then attacks the C=C pi bond to form a Si-C bond and a C radical. Next, the C radical abstracts a H atom from a neighboring surface site, which results in a new Si dangling bond to propagate the chain reaction. For the case of H2C=CH-C6H5 the predicted hydrogen abstraction barrier of 18.0 kcal/mol from a neighboring dimer along the dimer row for C-H bond formation is smaller than H2C=CH-C6H5 desorption energy of 22.6 kcal/mol. On the other hand, for the case of H2C=CH-CH3 the predicted hydrogen abstraction barrier of 10.8 kcal/mol for C-H bond formation from a neighboring dimer is significantly larger than H2C=CH-CH3 desorption barrier of 2.7 kcal/mol. Consequently, the predicted barriers indicate that the self-directed growth of nanowires on (100) silicon using styrene occurs while a self-directed chain reaction using propylene should not occur, in agreement with experimental observations. (C) 2002 American Institute of Physics.
Publisher
AMER INST PHYSICS
Issue Date
2002-06
Language
English
Article Type
Article
Keywords

SCANNING TUNNELING MICROSCOPE; DENSITY-FUNCTIONAL THERMOCHEMISTRY; ENERGY-LOSS SPECTROSCOPY; HYDROGEN ABSTRACTION; ORBITAL METHODS; ELECTRIC-FIELD; EXACT-EXCHANGE; DISSOCIATION; DESORPTION; ADSORPTION

Citation

JOURNAL OF CHEMICAL PHYSICS, v.116, no.22, pp.9907 - 9913

ISSN
0021-9606
DOI
10.1063/1.1476005
URI
http://hdl.handle.net/10203/81834
Appears in Collection
EEW-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 61 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0