Far-infrared spectra of yttrium-doped gold clusters Au(n)Y (n=1-9).
Far-infrared spectra of yttrium-doped gold clusters Au(n)Y (n=1-9).
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掺钇金簇 Au(n)Y (n=1-9) 的远红外光谱。
DOI：
10.1002/cphc.200900994
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
P. Lievens
中科院分区：
文献类型：
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作者：
Ling Lin;P. Claes;P. Gruene;G. Meijer;A. Fielicke;M. Nguyen;P. Lievens
用远红外多光子解离(FIR-MPD)光谱和量子化学计算研究了中性掺Y金团簇Au(N)Y(n=1-9)的几何、光谱和电子性质。通过比较观测和计算的振动光谱，可以确定分子束中存在的异构体的结构。红外光谱与实验最吻合的异构体大多是能量最稳定的异构体。Xe原子附着在Au(N)Y团簇上会引起红外光谱的变化，这涉及到谱带的移动和分裂。在某些情况下，还观察到了由于氙原子的附着而导致的对称性变化。所有被考虑的Au(N)Y团簇都倾向于低自旋态。与纯金团簇不同的是，纯金团簇在小尺寸时只显示平面最低能量结构，而所研究的几个物种是三维的。对于Au(4)Y和Au(9)Y尤其如此，而对于一些其他尺寸(n=5，8)，3D结构具有与其2D对应物类似的能量。一些能量最低的结构是准2D结构，也就是说，从平面形状略微扭曲。对于所有被研究的物种，Y原子都倾向于高配位，这与金团簇中的其他金属掺杂不同。
The geometric, spectroscopic, and electronic properties of neutral yttrium-doped gold clusters Au(n)Y (n=1-9) are studied by far-infrared multiple photon dissociation (FIR-MPD) spectroscopy and quantum chemical calculations. Comparison of the observed and calculated vibrational spectra allows the structures of the isomers present in the molecular beam to be determined. Most of the isomers for which the IR spectra agree best with experiment are calculated to be the energetically most stable ones. Attachment of xenon to the Au(n)Y cluster can cause changes in the IR spectra, which involve band shifts and band splittings. In some cases symmetry changes, as a result of the attachment of xenon atoms, were also observed. All the Au(n)Y clusters considered prefer a low spin state. In contrast to pure gold clusters, which exhibit exclusively planar lowest-energy structures for small sizes, several of the studied species are three-dimensional. This is particularly the case for Au(4)Y and Au(9)Y, while for some other sizes (n=5, 8) the 3D structures have an energy similar to that of their 2D counterparts. Several of the lowest-energy structures are quasi-2D, that is, slightly distorted from planar shapes. For all the studied species the Y atom prefers high coordination, which is different from other metal dopants in gold clusters.