The structures of AuSin (n = 1 - 16) clusters are investigated systematically using first-principles calculations. The lowest energy isomers exhibit preference toward exohedral rather than endohedral structure. Our studies suggest that AuSin clusters with n = 5 and 10 are relatively stable isomers. We found no significant alteration in the cluster¡¦s inner core structure for sizes n= 6, 7, 10, 11, 12, 14, and 15 even in the presence of doping. Moreover, analysis of fragmentation energies is presented in detail. Our studies further indicate that doping of Au atom significantly decreases the gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for n > 7. Additionally, we report on similar results obtained for CuSin (n = 1 - 16) and AgSin (n = 14, 15, and 16) and compared them with those on AuSin clusters. Next, the low energy isomers for certain sizes of CuSin (n = 10 -16 ) clusters are selected for further optimizations using Gaussian 03 package. We found that for CuSin (n = 12 - 16 ), the endohedral isomers have lower energies than their exohedral counterparts, consistent with a recent study by Janssens et al. [15] in which a similar trend was observed.
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0204109-143750 |
| Date | 04 February 2009 |
| Creators | Hsu, Chih-chiang |
| Contributors | Wang-Chuang Kuo, Feng-Chuan Chuang, De-Hone Lin, Chien-Cheng Kuo |
| 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-0204109-143750 |
| Rights | unrestricted, Copyright information available at source archive |
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