Qi Weihong, Huang Baiyun, Wang Mingpu
Nanoscale Res Lett. 2009 Jan 7;4(3):269-273. doi: 10.1007/s11671-008-9236-z.
A tight binding molecular dynamics calculation has been conducted to study the size and coordination dependence of bond length and bond energy of Pd atomic clusters of 1.2-5.4 nm in diameter. It has been found that the bond contraction associated with bond energy increases in the outermost layer about 0.24 nm in a radial way, yet in the core interior the bond length and the bond energy remain their corresponding bulk values. This surface bond contraction is independent of the particle size.
进行了紧密束缚分子动力学计算，以研究直径为1.2 - 5.4 nm的钯原子簇的键长和键能的尺寸及配位依赖性。研究发现，与键能相关的键收缩在最外层以径向方式增加约0.24 nm，但在核心内部，键长和键能保持其相应的体相值。这种表面键收缩与颗粒尺寸无关。
