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Theoretical study of water adsorption on the Ge(100) surface

Cho, JH; Kleinman, L; Jin, Kui-Juan LU and Kim, KS (2002) In Physical Review B (Condensed Matter and Materials Physics) 66(11).
Abstract
We present first-principles density-functional calculations for the adsorption of water on the Ge(100) surface. The dissociation of water molecules into OH and H species is energetically favored over the molecular adsorption, where O forms a bond to the down atom of the Ge dimer, similar to the case of Si(100). However, on Ge(100) the energy barrier for water dissociation is calculated to be similar to0.49 eV, which is significantly larger than our previous value (0.15 eV) on Si(100). Since the molecular adsorption on Ge(100) has a relatively smaller adsorption energy of 0.33 eV compared to that (0.57 eV) on Si(100), adsorbed water molecules on Ge(100) prefer desorption rather than dissociation upon being thermally activated. This result... (More)
We present first-principles density-functional calculations for the adsorption of water on the Ge(100) surface. The dissociation of water molecules into OH and H species is energetically favored over the molecular adsorption, where O forms a bond to the down atom of the Ge dimer, similar to the case of Si(100). However, on Ge(100) the energy barrier for water dissociation is calculated to be similar to0.49 eV, which is significantly larger than our previous value (0.15 eV) on Si(100). Since the molecular adsorption on Ge(100) has a relatively smaller adsorption energy of 0.33 eV compared to that (0.57 eV) on Si(100), adsorbed water molecules on Ge(100) prefer desorption rather than dissociation upon being thermally activated. This result provides an explanation for the experimental observations on Ge(100), where water does not stick easily at room temperature. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
66
issue
11
publisher
American Physical Society
external identifiers
  • wos:000178461000014
  • scopus:0242549200
ISSN
1098-0121
DOI
10.1103/PhysRevB.66.113306
language
English
LU publication?
yes
id
a3df3477-e64f-498c-8668-4ddbd42e7ffb (old id 325940)
date added to LUP
2007-08-14 15:37:13
date last changed
2017-02-05 04:26:15
@article{a3df3477-e64f-498c-8668-4ddbd42e7ffb,
  abstract     = {We present first-principles density-functional calculations for the adsorption of water on the Ge(100) surface. The dissociation of water molecules into OH and H species is energetically favored over the molecular adsorption, where O forms a bond to the down atom of the Ge dimer, similar to the case of Si(100). However, on Ge(100) the energy barrier for water dissociation is calculated to be similar to0.49 eV, which is significantly larger than our previous value (0.15 eV) on Si(100). Since the molecular adsorption on Ge(100) has a relatively smaller adsorption energy of 0.33 eV compared to that (0.57 eV) on Si(100), adsorbed water molecules on Ge(100) prefer desorption rather than dissociation upon being thermally activated. This result provides an explanation for the experimental observations on Ge(100), where water does not stick easily at room temperature.},
  author       = {Cho, JH and Kleinman, L and Jin, Kui-Juan and Kim, KS},
  issn         = {1098-0121},
  language     = {eng},
  number       = {11},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Theoretical study of water adsorption on the Ge(100) surface},
  url          = {http://dx.doi.org/10.1103/PhysRevB.66.113306},
  volume       = {66},
  year         = {2002},
}