The structures of AgSin (n = 1 ¡V 16) clusters are investigated using first-principles calculations.
Our studies suggest that AgSin clusters with n = 7, 10, and 15 are relatively
stable isomers and that these clusters prefer to be exohedral rather than endohedral.
Moreover, doping leaves the inner core structure of the clusters largely intact. Additionally,
the plot of fragmentation energies as a function of silicon atoms shows
that the AgSin are favored to dissociate into one Ag atom and Sin clusters. Alternative
pathways exist for n > 7 (except n = 11 and 16) in which the AgSin cluster dissociates
into a stable Si7 and a smaller fragment AgSin7. The AgSi11 and AgSi16 cluster dissociates
into a stable Si10 and a small fragment AgSi. Lastly, our analysis indicates that
doping of Ag atom significantly decreases the gaps between the highest occupied
molecular orbital and the lowest unoccupied molecular orbital for n > 7.
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0701108-182812 |
| Date | 01 July 2008 |
| Creators | Hsieh, Yun-Yi |
| Contributors | Min-Hsiung Tsai, Wang-Chuang Kuo, Feng-Chuan Chuang, Shiow-Fon Tsay |
| Publisher | NSYSU |
| Source Sets | NSYSU Electronic Thesis and Dissertation Archive |
| Language | English |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812 |
| Rights | unrestricted, Copyright information available at source archive |
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