Unusual Bonding in Platinum Carbido Clusters

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• 作者：Dan J. Harding ; Christian Kerpal ; Gerard Meijer ; Andr茅 Fielicke
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2013
• 出版时间：March 21, 2013
• 年：2013
• 卷：4
• 期：6
• 页码：892-896
• 全文大小：284K
• 年卷期：v.4,no.6(March 21, 2013)
• ISSN：1948-7185

文摘

Vibrational spectroscopy and density functional theory calculations are used to determine the structures of small gas-phase platinum carbido clusters Pt_nC⁺, n = 3鈥?. 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.

Keywords:

vibrational spectroscopy; metal carbide; DFT; structure determination; global optimization