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Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study

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 AgSin􀀀7. 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.

Identiferoai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0701108-182812
Date01 July 2008
CreatorsHsieh, Yun-Yi
ContributorsMin-Hsiung Tsai, Wang-Chuang Kuo, Feng-Chuan Chuang, Shiow-Fon Tsay
PublisherNSYSU
Source SetsNSYSU Electronic Thesis and Dissertation Archive
LanguageEnglish
Detected LanguageEnglish
Typetext
Formatapplication/pdf
Sourcehttp://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812
Rightsunrestricted, Copyright information available at source archive

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