Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
J Phys Chem A. 2010 Jan 14;114(1):29-36. doi: 10.1021/jp906922v.
The growth sequence of aluminum clusters containing up to 310 atoms was studied. The interaction of aluminum atoms is modeled by the NP-B potential fitted by highly accurate electronic structure datum for aluminum clusters and nanoparticles. The putative global minimum structures of Al(2-310) clusters are obtained by dynamic lattice searching (DLS) and DLS with constructed cores (DLSc) method. Lower energy structures of Al(63) and Al(64) were found in comparison with the previously reported Al(2-65) clusters. In the optimized structures of Al(63-310), all clusters are identified as truncated octahedra (TO) except for five decahedral structures at Al(64), Al(72), Al(74), Al(76), and Al(101), four stacking fault face-centered cubic structures at Al(91), Al(99), Al(129), and Al(135), and one icosahedron at Al(147). Therefore, the structural transition from small clusters to bulk metal may occur around Al(65). At the same time, the results show that aluminum clusters adopt TO growth pattern, and the growth is found to be based on six complete TO at Al(38), Al(79), Al(116), Al(140), Al(201), and Al(260).
研究了包含多达 310 个原子的铝团簇的生长序列。通过高度准确的电子结构数据对铝团簇和纳米粒子进行拟合的 NP-B 势来模拟铝原子之间的相互作用。通过动态晶格搜索 (DLS) 和带构建核的 DLS (DLSc) 方法获得 Al(2-310)团簇的假定全局最小结构。与之前报道的 Al(2-65)团簇相比，发现了 Al(63)和 Al(64)的更低能量结构。在优化的 Al(63-310)结构中，除了 Al(64)、Al(72)、Al(74)、Al(76)和 Al(101)处的五个二十面体结构、Al(91)、Al(99)、Al(129)和 Al(135)处的四个堆垛层错面心立方结构以及 Al(147)处的一个二十面体结构外，所有团簇都被鉴定为截角八面体 (TO)。因此，从小团簇到体金属的结构转变可能发生在 Al(65)左右。同时，结果表明，铝团簇采用 TO 生长模式，并且发现生长是基于 Al(38)、Al(79)、Al(116)、Al(140)、Al(201)和 Al(260)处的六个完整 TO。
