Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
J Chem Phys. 2010 Dec 7;133(21):214304. doi: 10.1063/1.3509778.
The geometric structures of small cationic rhodium clusters Rh(n)(+) (n = 6-12) are investigated by comparison of experimental far-infrared multiple photon dissociation spectra with spectra calculated using density functional theory. The clusters are found to favor structures based on octahedral and tetrahedral motifs for most of the sizes considered, in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. Our findings highlight the need for further development of theoretical and computational methods to treat these high-spin transition metal clusters.
通过比较实验远红外多光子解离谱与使用密度泛函理论计算的谱，研究了小分子阳离子铑簇 Rh(n)(+) (n = 6-12) 的几何结构。结果表明，与之前理论预测的立方结构相比，大多数尺寸的铑簇倾向于八面体和四面体结构。我们的发现强调了需要进一步开发理论和计算方法来处理这些高自旋过渡金属簇。
