In this work a number of computational methods have been applied to study the adsorption of dimethylmercury (DMM) on the (ZnO)₆ cluster and the influences of the supports (MgO, SBA-15) and external ions (Cl⁻, OH⁻) on the adsorption process: the energy and electronic properties were calculated using Geometry, Frequency, Noncovalent, eXtended Tight Binding method; global minimum was found by using the Artificial Bee Colony algorithm; the Growing String Method was used to scan the potential energy surface to determine the transition states, and the stability of the adsorption products was investigated via molecular dynamic simulations. The calculated results show that the interaction between (ZnO)₆ and DMM are both kinetically and thermodynamically favorable. The strong chemisorption of DMM on the (ZnO)₆/MgO and (ZnO)₆/SBA-15 is the consequence of the interaction between (ZnO)₆ cluster and the supports. The higher adsorption affinity toward DMM of (ZnO)₆/MgO, compared to (ZnO)₆/SBA-15, is due to the synergistic effect of MgO with (ZnO)₆. However, in the OH⁻ ion environment, (ZnO)₆/SBA-15, reversely, seemed to be a better adsorbent for DMM molecules.

在这项工作中已经被应用到研究二甲基汞对（ZnO）的吸附（DMM）的若干计算方法₆簇和支撑件的影响（氧化镁，SBA-15）和外部离子（CL ^-，OH ^- ）吸附过程：通过几何，频率，非共价，扩展紧密结合法计算能量和电子性质；通过使用人工蜂群算法发现全局最小值；用生长线法扫描势能面以确定过渡态，并通过分子动力学模拟研究了吸附产物的稳定性。计算结果表明（ZnO）₆之间的相互作用和DMM在动力学和热力学上都是有利的。DMM在（ZnO）₆ / MgO和（ZnO）₆ / SBA-15上的强烈化学吸附是（ZnO）₆团簇与载体之间相互作用的结果。与（ZnO）₆ / SBA-15相比，（ZnO）₆ / MgO对DMM的更高吸附亲和力是由于MgO与（ZnO）₆的协同作用。然而，在OH ^-离子的环境中，（ZnO）的₆ / SBA-15，反向，似乎是DMM分子更好的吸附剂。