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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Theory Studies of Au_n~+(CH3OH)_m (n = 3, 5, m = 1-5) Complexes
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Density Functional Theory Studies of Au_n~+(CH3OH)_m (n = 3, 5, m = 1-5) Complexes

机译：Au_n〜+（CH3OH）_m（n = 3，5，m = 1-5）配合物的密度泛函理论研究

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摘要

The structural, energetic, and electronic properties of gold ions adsorbed methanol, Au_3~+—(CH3OH)_m (m = 1—3) and Au_5~+—(CH3OH)_m (m = 1—5), have been investigated using density functional theory (DFT) within a generalized gradient approximation (GGA). The geometric parameters, vibrational frequencies, adsorption energies, and Mulliken charges are used to analyze the interactions between Au_(3,5)~+ clusters and methanol molecules. The present calculations show that more than one methanol molecule can be adsorbed onto small clusters of gold ions and that this adsorption is different from that of single-molecule absorption. The red shift of the C—O stretching frequency decreases as the number of methanol molecules, m, increases or as gold cluster size increases. The positive charge on Au_(3,5)~+ and coordination number of the adsorption sites on the gold cluster are the dominant factors responsible for the strength of the interactions. We obtained C—O stretching frequencies in Au_(1,2)~+—(CH3OH) complexes that are below 931 cm~(-1), which provides theoretical evidence for the experimental observation by Dietrich et al. [J. Chem. Phys. 2000, 112, 752].
机译：研究了金离子吸附甲醇Au_3〜+-（CH3OH）_m（m = 1-3）和Au_5〜+-（CH3OH）_m（m = 1-5）的结构，能量和电子性质。广义梯度近似（GGA）中的密度泛函理论（DFT）。利用几何参数，振动频率，吸附能和Mulliken电荷来分析Au_（3,5）〜+团簇与甲醇分子之间的相互作用。目前的计算表明，一个以上的甲醇分子可以被吸附到金离子的小簇上，并且这种吸附不同于单分子吸附。 CO拉伸频率的红移随着甲醇分子数m的增加或金簇尺寸的增加而降低。 Au_（3,5）〜+上的正电荷和金团簇上吸附位点的配位数是决定相互作用强度的主要因素。我们在小于931 cm〜（-1）的Au_（1,2）〜+-（CH3OH）配合物中获得了C-O拉伸频率，这为Dietrich等人的实验观察提供了理论依据。 [J.化学物理2000，112，752]。

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