Computer Modeling Study of the Effect of Hydration on the Stability of a Silica Nanotube

Computer modeling techniques, which were employed to investigate the effect of water on the reactivity and stability of a SiO2 nanotube, show that the side of the nanotube is relatively resistant to dissociative chemisorption and silicon dissolution but that the end of the nanotube is highly reactiv...

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Bibliographic Details
Published inNano letters Vol. 3; no. 10; pp. 1347 - 1352
Main Authors de Leeuw, Nora H, Du, Zhimei, Li, Ju, Yip, Sidney, Zhu, Ting
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 01.10.2003
Subjects
Cross-disciplinary physics: materials science; rheology
Exact sciences and technology
Materials science
Nanoscale materials and structures: fabrication and characterization
Nanotubes
Physics
Water
Chemisorption
Inorganic compounds
Hydration
Liquid solid adsorption
Functional minimization
Chemical stability
Nanotubes
Chemical dissociation
Computerized simulation
Dissolution
Energy
Silicon oxides
Density functional method
Generalized gradient approximation
Ab initio calculations
Chemical reactivity
Nanostructured materials
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Summary:Computer modeling techniques, which were employed to investigate the effect of water on the reactivity and stability of a SiO2 nanotube, show that the side of the nanotube is relatively resistant to dissociative chemisorption and silicon dissolution but that the end of the nanotube is highly reactive toward water and amenable to dissolution. This finding is important for modern applications of nanostructures in fields ranging from catalysis to controlled drug release.
ISSN:1530-6984
1530-6992
DOI:10.1021/nl034480e