Theoretical study of water adsorption on the Ge(100) surface
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/325940
- author
- Cho, JH ; Kleinman, L ; Jin, Kui-Juan LU and Kim, KS
- organization
- publishing date
- 2002
- 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
- 2016-04-01 16:55:56
- date last changed
- 2022-03-22 22:13:11
@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}},
doi = {{10.1103/PhysRevB.66.113306}},
volume = {{66}},
year = {{2002}},
}