Adherence of Model Molecules to Silica Surfaces: First Principle Calculations

详细信息    查看全文

• 作者：Mat¨ªas Nu?ez ; Miguel Oscar Prado
• 关键词：Type your keywords here ; separated by semicolons
• 刊名：Physics Procedia
• 出版年：2013
• 出版时间：2013
• 年：2013
• 卷：48
• 期：Complete
• 页码：214-219
• 全文大小：488 K

文摘

The adherence of ¡°model molecules¡± methylene blue and eosine Y (¡°positive¡± and ¡°negatively¡± charged respectively) to crystal SiO₂ surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al., 2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.