Structures and Energetics of Silver and Gold Nanoparticles

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• 作者：Boyang Wang ; Maoxin Liu ; Yanting Wang ; Xiaosong Chen
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：June 16, 2011
• 年：2011
• 卷：115
• 期：23
• 页码：11374-11381
• 全文大小：1078K
• 年卷期：v.115,no.23(June 16, 2011)
• ISSN：1932-7455

文摘

The stability and energetics of metal nanoparticles are very important for their wide applications. Ino developed a continuous model combined with experimental parameters to study the stability of metal nanoparticles for several different crystalline structures. To provide comparable information for molecular simulation results, we re-examined Ino鈥檚 theory by using the parameters of the Sutton鈥揅hen potential for silver and gold, respectively. Our results show that the most stable structure is icosahedron when the diameter is smaller than 2 nm, and truncated octahedron for larger nanoparticles. Static energies were then calculated for perfect crystalline structures to compare with the results by Ino鈥檚 theory, and different crystalline stabilities have been found. Nevertheless, all calculations indicate that truncated octahedron is the most stable structure at large sizes. Finally, thermodynamic effects have been demonstrated to be non-negligible by finding the thermodynamically stable structures of metal nanoparticles with the simulated annealing method. Therefore, experimentally developed metal nanoparticles do not necessarily always take the structure with the lowest potential energy given by either Ino鈥檚 theory or static energy calculations.