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首页> 外文期刊>Arabian Journal for Science and Engineering. Section A, Sciences >DFT Study of the Interaction of Trialkylamines with Ni_4-Clusters
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DFT Study of the Interaction of Trialkylamines with Ni_4-Clusters

机译：DFT研究三烷基胺与Ni_4-簇的相互作用

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摘要

This research studies binding of trialkylamine derivatives to the multiplicity optimized Ni-4-clusters using theoretical approaches. The goal is to understand the interaction behavior on the metal surface and provide some key points important to the corrosion problems. The results show that trialkylamine derivatives are able to establish N-Ni bond through either short or long diagonal of Ni-4-cluster. Of the studied triethylamine, tripropylamine, and tributylamine, the last derivative in series shows highest binding energy. TAAs/Ni-4-cluster complexes with M = 5 show special electronic charge transfer that stabilizes the complex. According to this analysis for natural charges, therefore, the nature of metal-ligand (e.g., N-Ni) interactions that underlay TAAs/Ni-4-cluster complexes can be elucidated. Possible correlation between interaction strength, polarizability, nitrogen's atomic charge and the orbitals energy gaps is also investigated. The results of natural bond orbital analysis explore the strong charge transfer from lone pair of nitrogen atom to sigma* and n* orbitals of the clusters. The trialkylamines in this work are weaker corrosion inhibitor on the small nickel cluster than the previously studied aromatic nitrogen containing compounds like pyridine.
机译：这项研究使用理论方法研究了三烷基胺衍生物与多样性优化的Ni-4-簇的结合。目的是了解金属表面上的相互作用行为，并提供一些对腐蚀问题很重要的关键点。结果表明三烷基胺衍生物能够通过Ni-4-簇的短或长对角线建立N-Ni键。在研究的三乙胺，三丙胺和三丁胺中，系列的最后一种衍生物显示出最高的结合能。 M = 5的TAAs / Ni-4-团簇配合物显示出特殊的电子电荷转移，可稳定配合物。因此，根据这种对自然电荷的分析，可以阐明构成TAA / Ni-4-簇复合物的金属-配体（例如N-Ni）相互作用的性质。还研究了相互作用强度，极化率，氮原子电荷与轨道能隙之间的可能相关性。天然键轨道分析的结果探索了从一对孤立的氮原子到团簇的sigma *和n *轨道的强电荷转移。与先前研究的含芳族氮的化合物（如吡啶）相比，这项工作中的三烷基胺在小镍簇上的腐蚀抑制剂更弱。

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