Unusual Bonding in Platinum Carbido Clusters.
Unusual Bonding in Platinum Carbido Clusters.
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DOI：
10.1021/jz400256d
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发表时间：
2013-03
期刊：
影响因子：
--
通讯作者：
D. Harding;C. Kerpal;G. Meijer;A. Fielicke
中科院分区：
文献类型：
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作者：
D. Harding;C. Kerpal;G. Meijer;A. Fielicke
用振动光谱和密度泛函理论计算方法研究了PtnC（+）（n = 3-5）小团簇的结构.碳原子被发现更喜欢三个协调的结合位点附近的集群的中心，在大多数以前研究的过渡金属簇上的吸附原子。Pt 3C单元是特别稳定的，并且当与裸簇相比时，碳原子的结合也导致金属框架的显著重排。
Vibrational spectroscopy and density functional theory calculations are used to determine the structures of small gas-phase platinum carbido clusters PtnC(+), n = 3-5. The carbon atom is found to prefer three-coordinate binding sites near the center of the cluster, in contrast to most previously investigated adatoms on transition metal clusters. The Pt3C unit is particularly stable, and binding of the carbon atom also leads to significant rearrangement of the metal framework when compared to the bare clusters.