Au_nHg_m Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates?

Patryk Zaleski-Ejgierd; Pekka Pyykko

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Au_nHg_m Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates?

机译：Au_nHg_m团簇：汞汞，金汞齐或范德华聚集体？

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The class of bimetallic clusters, AunMm (M ) Zn, Cd, Hg), is calculated at the ab initio level using the DFT, RI-MP2, and CCSD(T) methods. For the triatomic Au2M (M ) Zn, Cd), the auride-type linear Au-M-Au structures are preferred; for Au2Hg, the linear Au-Au-Hg “amalgam” is preferred. The mixed cation [HgAuHg]+, an analog of the known solid-state species Hg3 2+, is predicted. For larger AunHgm clusters, the results are similar to the isoelectronic Aun M- anions. Several local minima and transition states are identified. All are found to be planar.

机译：使用DFT，RI-MP2和CCSD（T）方法从头算级别计算双金属簇的类别AunMm（M）Zn，Cd，Hg）。对于三原子的Au2M（M）Zn，Cd），优选的是硫化物型线性Au-M-Au结构;对于Au2Hg，线性Au-Au-Hg“汞齐”是优选的。可以预测混合阳离子[HgAuHg] +，它是已知的固态物质Hg3 2+的类似物。对于较大的AunHgm团簇，结果类似于等电Aun阴离子。确定了几个局部最小值和过渡状态。发现所有都是平面的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第45期|共6页
作者
Patryk Zaleski-Ejgierd; Pekka Pyykko;
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正文语种 eng
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Mercury Aurides; Gold Amalgams; CCSD(T) methods;

机译：硫化汞;汞合金;CCSD（T）方法;

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Au_nHg_m Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates?

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