Ab initio and anion photoelectron study of AunRhm (n = 1-7, m = 1-2) clusters.
Ab initio and anion photoelectron study of AunRhm (n = 1-7, m = 1-2) clusters.
复制标题
AunRhm (n = 1-7, m = 1-2) 团簇的从头算和阴离子光电子研究。
DOI：
10.1039/c5cp00115c
复制
发表时间：
2015
期刊：
影响因子：
--
通讯作者：
K. Bowen
中科院分区：
文献类型：
--
作者：
F. Buendía;M. Beltran;Xinxing Zhang;Gaoxiang Liu;Allyson M. Buytendyk;K. Bowen
利用阴离子光电子能谱（PES）和从头计算方法研究了真空中中性和阴离子二元AunRhm（n = 1-7，m = 1-2）团簇的结构、电子和磁性.负离子光电子能谱与电子结合能测量高达3.493 eV。我们讨论了我们的计算结果的背景下，PES实验，其中计算的电子亲和势和垂直脱离能是在很好的协议与测量值。在理论上，我们研究了每个中性，阴离子和阳离子物种的低能结构和自旋异构体。给出了PES谱、结合能、碎裂能、电子亲合能、垂直和绝热分离能、HOMO-LUMO（H-L）能隙和振动谱，并进行了讨论。我们的研究结果表明，金团簇的特征平面性被保存为许多的金团簇。因此，这项研究相比，纯金的情况下，有足够的实验和理论数据。这里得到的实验和理论结果进行了比较和讨论与以前的理论研究相同的系统。
Anion photoelectron spectroscopy (PES) and ab initio calculations have been used to identify the unique structural, electronic, and magnetic properties of both neutral and anionic binary AunRhm (n = 1-7 and m = 1-2) clusters in vacuo. Negative ion photoelectron spectra are presented with electron binding energies measured up to 3.493 eV. We discuss our computational results in the context of the PES experiment, in which the calculated electron affinities and vertical detachment energies are in good agreement with the measured values. Theoretically, we investigate the low-lying energy structures and the spin isomers of each neutral, anionic and cationic species. The PES spectra, binding energies, fragmentation energy, electron affinities, vertical and adiabatic detached energies, HOMO-LUMO (H-L) gaps and vibrational spectra are presented and discussed. Our results show that the characteristic planarity for gold clusters is preserved for many of the bimetallic clusters. This study is therefore compared with the case of pure gold for which ample experimental and theoretical data are available. Both experimental and theoretical results obtained here are compared and discussed with previous theoretical studies on the same systems.
DOI：
10.1063/1.3285266
发表时间：
2009-09
期刊：
The Journal of chemical physics
影响因子：
--
作者：
D. Harding;T. Walsh;S. M. Hamilton;W. Hopkins;S. Mackenzie;P. Gruene;M. Haertelt;G. Meijer;A. Fielicke
通讯作者：
D. Harding;T. Walsh;S. M. Hamilton;W. Hopkins;S. Mackenzie;P. Gruene;M. Haertelt;G. Meijer;A. Fielicke
影响因子：
15
作者：
Hamilton, Suzanne M.;Hopkins, W. Scott;Mackenzie, Stuart R.
通讯作者：
Mackenzie, Stuart R.
影响因子：
2.9
作者：
Hamilton, Suzanne M.;Hopkins, W. Scott;Mackenzie, Stuart R.
通讯作者：
Mackenzie, Stuart R.