| Autor: |
Mitra, Sanchali, Chattopadhyay, Rik, Das, Gour Prasad, Pal, Mrinmay, Bhadra, Shyamal Kumar |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2018, Vol. 2005 Issue 1, p1-4, 4p |
| Abstrakt: |
The equilibrium structure of amorphous (SiO2)n clusters (n=16, 24, 32) with Ag atoms embedded in interstitial spaces are calculated using density functional theory (DFT). An amorphous silica sample is generated by randomizing bond lengths and bond angles of 2x2x2 supercell of beta cristobalite through thermal annealing at 4000K. From that amorphous silica sample, clusters of size 16, 24, 32 have been extracted as initial configuration for further geometry optimization. Ag atoms are placed in the interstitial spaces of silica. During energy minimization, self purification effect is observed in small silica clusters. Calculations show that (SiO2)16 cluster pushes Ag atom out from the interstitial spaces of the cluster. More number of Ag atoms can be accommodated inside the silica matrix if the size of the scaffold increases. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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