Geometries and stabilities of Ag-doped Si-n (n=1-13) clusters: A first-principles study

作者：Chuang, Feng Chuan^*; Hsieh, Yun Yi; Hsu, Chih Chiang; Albao, Marvin A

来源：Journal of Chemical Physics, 2007, 127(14): 144313.

DOI：10.1063/1.2775447

The structures of AgSin (n=1-13) clusters are investigated using first-principles calculations. Our studies suggest that AgSin clusters with n=7 and 10 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 Si-n clusters. Alternative pathways exist for n>7 (except n=11) in which the Ag-Si cluster dissociates into a stable Si-7 and a smaller fragment AgSin-7. The AgSi11 cluster dissociates into a stable Si-10 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.

• 出版日期2007-10-14
• 单位中山大学