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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nature and strength of MS bonds (M = Au, Ag, and Cu) in binary alloy gold clusters
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Nature and strength of MS bonds (M = Au, Ag, and Cu) in binary alloy gold clusters

机译：二元合金金团簇中MS键（M = Au，Ag和Cu）的性质和强度

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摘要

The interactions of pure (Au_k, Ag_k, and Cu _k; k = 13) and binary alloy (Au_nAg_m and Au _nCu_m; m + n = k ≤ 3) metal clusters with hydrogen sulfide (H_2S) have been investigated by using density functional theory (BP86, B3LYP, and CAM-B3LYP) and ab initio methods (MP2 and CCSD(T)), with a focus on the nature of metalsulfur bonds. Binding energy calculations indicate that for pure metal clusters, the tendency of metal to interact with H_2S has the order of Au > Cu > Ag. In binary alloy clusters, alloying Au_k with copper and silver decreases the attraction of Au toward H_2S, while alloying Ag_k and Cu_k by gold increases the attraction of Ag and Cu toward H_2S, significantly. Dissociation energy values for isolated metal clusters specify the more favorable formation of binary alloy clusters (Au_nAg_m and Au_nCu_m) over pure ones. The nature of MS bonds (M = Au, Ag, and Cu) is also interpreted by means of the quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), and energy decomposition analysis (EDA). According to these theories, the MS bonds are found to be partially electrostatic and partially covalent. EDA results identify that these bonds have less than 35% covalent character and more than 65% electrostatic, and the covalent character increases in different metals in the order Au > Cu > Ag.
机译：利用密度泛函理论研究了纯金属（Au_k，Ag_k和Cu _k; k = 13）和二元合金（Au_nAg_m和Au _nCu_m; m + n = k≤3）与硫化氢（H_2S）的相互作用（BP86，B3LYP和CAM-B3LYP）和从头算方法（MP2和CCSD（T）），重点是金属硫键的性质。结合能计算表明，对于纯金属团簇，金属与H_2S相互作用的趋势为Au> Cu> Ag。在二元合金簇中，Au_k与铜和银的合金化会降低Au对H_2S的吸引力，而金与Ag_k和Cu_k的合金化会大大增加Ag和Cu对H_2S的吸引力。隔离的金属团簇的解离能值表明，二元合金团簇（Au_nAg_m和Au_nCu_m）比纯金属团簇更有利地形成。 MS键（M = Au，Ag和Cu）的性质还可以通过分子中原子的量子理论（QTAIM），自然键轨道（NBO）和能量分解分析（EDA）来解释。根据这些理论，发现MS键是部分静电的和部分共价的。 EDA结果表明，这些键具有小于35％的共价特征和大于65％的静电，并且在不同的金属中，其共价特征按照Au> Cu> Ag的顺序增加。

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