Communication: The structures of small cationic gas-phase platinum clusters.
Communication: The structures of small cationic gas-phase platinum clusters.
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DOI：
10.1063/1.4726403
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发表时间：
2012-06
期刊：
影响因子：
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通讯作者：
D. Harding;C. Kerpal;D. Rayner;A. Fielicke
中科院分区：
文献类型：
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作者：
D. Harding;C. Kerpal;D. Rayner;A. Fielicke
用Ar络合物的远红外多光子解离光谱结合密度泛函理论计算确定了铂小簇合物的结构。与一些早期的预测相反，发现簇合物具有紧密的结构，并且铂(4)(+)和铂(5)(+)已经倾向于三维几何结构。讨论了将密度泛函理论应用于第三排过渡金属团簇的挑战。初步计算表明，自旋-轨道耦合的影响不会改变最低能量的异构体。
The structures of small platinum clusters Pt(3-5)(+) are determined using far-infrared multiple photon dissociation spectroscopy of their argon complexes combined with density functional theory calculations. The clusters are found to have compact structures, and Pt(4)(+) and Pt(5)(+) already favor three-dimensional geometries, in contrast to a number of earlier predictions. Challenges in applying density functional theory to 3rd row transition metal clusters are addressed. Preliminary calculations suggest that the effects of spin-orbit coupling do not change the favoured lowest-energy isomers.