Institute for Nanobiomedical Technology, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu 610041, China.
J Chem Phys. 2010 Feb 14;132(6):064306. doi: 10.1063/1.3300128.
Computed electron removal energies for Cu(N) (-) clusters, N=9-20, are presented for the three lowest-energy isomers obtained from extensive, unbiased searches for the minimum energy structure at each size. The density functional theory (DFT) computations make use of a scheme introduced by Jellinek and Acioli (JA) [J. Chem. Phys. 118, 7783 (2003)] that obtains electron removal energies from DFT orbital energies using corrections based on DFT total energies. The computed removal energies are compared with the measured photoelectron spectra (PES) for Cu(N) (-). The patterns of computed removal energies are shown to be isomer specific for clusters in this size range. By matching the computed removal energies to the observed PES, the isomers responsible for the PES are identified. The results of the JA scheme are compared to those obtained using other DFT-based methods.
计算了 Cu(N) (-) 团簇（N=9-20）的电子去除能，这些团簇的三种最低能量异构体是通过对每个尺寸的最小能量结构进行广泛、无偏搜索获得的。密度泛函理论（DFT）计算利用了 Jellinek 和 Acioli（JA）[J. Chem. Phys. 118, 7783（2003）]提出的一种方案，该方案从 DFT 轨道能量中通过基于 DFT 总能量的校正获得电子去除能。计算得到的去除能与 Cu(N) (-) 的实测光电子能谱（PES）进行了比较。在这个尺寸范围内，计算得到的去除能与异构体的模式具有特异性。通过将计算得到的去除能与观察到的 PES 进行匹配，确定了导致 PES 的异构体。JA 方案的结果与使用其他基于 DFT 的方法得到的结果进行了比较。
