Investigation of Si5O10 Nano Structure as a Carrier for molecules, ions and drug: A DFT Study

In this research, density functional theory calculations were carried out to study the effects of binding some atoms and ions to Si5O10 cave. Binding energies, NMR parameters and HOMO- LUMO gap energy were evaluated. Results from binding energies indicate that it is thermodynamically possible that some molecules and ions bind to Si5O10 cave. The values of HOMO, LUMO and HOMO–LUMO Gap energies were calculated for binding of molecules and ions to Si5O10 cave using M062X method and 6-31G* basis set. From HOMO–LUMO gap calculations, it can be seen that HOMO- LUMO energy band gap are decreased in the order: Si5O10 cave to H+ gt; Si5O10 cave to He2+gt; Si5O10 cave to D2gt; Si5O10 cave to H2. Decrease of HOMO- LUMO energy band gap promise more stable compound. So, H2 beside the Si5O10 cave can act as a better electron donor. Additionally, NMR parameters have been investigated. Finally it is predicted that the Si5O10 can be implemented as a novel cave for some molecules, ions and drug delivery applications.