Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA.
J Mol Model. 2012 Feb;18(2):783-90. doi: 10.1007/s00894-011-1100-x. Epub 2011 May 20.
The stable geometries and atomization energies for the clusters Ni( n ) (n = 2-5) are predicted with all-electron density functional theory (DFT), using the BMK hybrid functional and a Gaussian basis set. Possible isomers and several spin states of these nickel clusters are considered systematically. The ground spin state and the lowest energy isomers are identified for each cluster size. The results are compared to available experimental and other theoretical data. The molecular orbitals of the largest cluster are plotted for all spin states. The relative stabilities of these states are interpreted in terms of superatom orbitals and no-pair bonding.
采用全电子密度泛函理论（DFT），使用 BMK 混合泛函和高斯基组，对 Ni(n)(n=2-5)团簇的稳定几何形状和原子化能进行了预测。系统地考虑了这些镍团簇的可能异构体和几种自旋态。确定了每个团簇尺寸的基态自旋态和最低能量异构体。将结果与可用的实验和其他理论数据进行了比较。绘制了所有自旋态下最大团簇的分子轨道。根据超原子轨道和无配对键合解释了这些状态的相对稳定性。
