Archivio Istituzionale della RicercaThe interaction of water with Si- and C- terminated beta-SiC(001) surfaces was investigated by means of ab initio molecular dynamics simulations. Irrespective of coverage, varied from 1/4 to 1 monolayer, we found that water dissociates on the Si-terminated surface, substantially modifying the clean surface reconstruction , while the C-terminated surface is non reactive and hydrophobic. Based on our results, we propose that STM images and photoemission experiments may detect specific changes induced by water on both the structural and electronic properties of SiC(001) surfaces.
Atomic control of water interaction with biocompatible surfaces: The case of SiC(001) / Cicero, Giancarlo; Catellani, A.; Galli, G.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 93:(2004), pp. 016102-1-016102-4. [10.1103/PhysRevLett.93.016102]
Atomic control of water interaction with biocompatible surfaces: The case of SiC(001)
CICERO, Giancarlo;
2004
Abstract
The interaction of water with Si- and C- terminated beta-SiC(001) surfaces was investigated by means of ab initio molecular dynamics simulations. Irrespective of coverage, varied from 1/4 to 1 monolayer, we found that water dissociates on the Si-terminated surface, substantially modifying the clean surface reconstruction , while the C-terminated surface is non reactive and hydrophobic. Based on our results, we propose that STM images and photoemission experiments may detect specific changes induced by water on both the structural and electronic properties of SiC(001) surfaces.
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https://hdl.handle.net/11583/1905868
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