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首页> 外文期刊>The Journal of Chemical Physics >Interaction between benzenedithiolate and gold: Classical force field for chemical bonding - art. no. 244721
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Interaction between benzenedithiolate and gold: Classical force field for chemical bonding - art. no. 244721

机译：苯二硫酸酯与金的相互作用：化学键的经典力场-艺术。没有。 244721

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摘要

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as similar to 100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure. (c) 2005 American Institute of Physics.
机译：我们基于从头算密度函数理论（DFT）的计算，构建了一组经典势能，用于描述苯二硫酸酯（BDT）分子与金原子之间的化学键合，包括键合拉伸，键合角弯曲和二面角扭转。分子和金簇之间的界面。已经实现了三种DFT功能，即局部密度近似（LDA），PBE0和X3LYP，以计算大量BDT-1、2 Au配合物的分子构型的单点能量（SPE）。三种DFT方法产生相似的结合曲线。已经详细研究了分子/金属配合物中Mulliken种群分析相对于不同分子构型的原子电荷变化。我们发现，除了BDT-1中的键合原子，2 Au络合物以外，BDT中其他原子的Mulliken部分电荷非常稳定，这大大降低了经典分子模拟中部分电荷选择的不确定性。进行分子动力学（MD）模拟以研究BDT自组装单分子膜（SAM）的结构以及S原子在Au（111）表面上的吸附几何形状。我们发现，在化学键合中，键拉伸势是最主要的部分。尽管BDT分子构型的局部键合几何可能取决于所使用的DFT功能，但BDT SAM的整体堆积结构与DFT功能完全无关，即使某些用于化学键合的力场参数的不确定性可能与之相似到100％这表明分子间的相互作用在决定BDT SAM的整体堆积结构中起着主导作用。 （c）2005年美国物理研究所。

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