A DFT study of the chemical and optical properties of 7-atom Ag-X [X = Li, Na] nanoalloys for potential applications in opto-electronics and catalysis
In this paper, Ag atoms are substituted by X (Li, Na) atoms to form AgmX(7-m) clusters to explore their electronic, chemical and optical properties in the framework of density functional theory (DFT). The clusters are geometrically optimized without imposing symmetry and later, vibrational analysis...
| Published in: | RSC Advances |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2015
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84948425985&doi=10.1039%2fc5ra12428j&partnerID=40&md5=62303f23581059d9e6679d2dc1cd9d65 |