钴原子、二聚体和钴$_4$簇与环冠烯的成键
Bonding of Cobalt Atoms, Dimers and Co$_4$ Clusters to Circumcoronene
摘要：
研究了环冠烯分子C $_{54}$ H $_{18}$与钴原子、二聚体和四原子簇的相互作用。我们发现钴原子更倾向于在边缘区域的空心位置。钴二聚体垂直键合到边缘区中的另一个不同的中空位点。Co $_{4}$簇采用四面体形状，其面平行于环冠烯，将三个原子中的每一个置于从边缘开始的连续中空位点上。钴仍然以Co $_{2}$分子或Co $_{4}$簇的形式与环冠烯键合，而不是以孤立原子的形式扩散，因为钴-钴相互作用比钴-碳相互作用更强。然而，与钴团簇的相互作用在环晕苯上产生了小的磁矩。钴配合物的磁矩与环冠烯键合后减小。这些体系之间存在电荷转移，其方向取决于团簇相对于环晕苯的相对位置。
英文摘要：
We study the interaction of circumcoronene molecule C$_{54}$H$_{18}$ with cobalt in the form of atoms, dimers and clusters of four atoms. We find that the cobalt atom prefers to be on a hollow site in the edge zone. The cobalt dimer is bonded perpendicularly to another different hollow site in the edge zone. The Co$_{4}$ cluster adopts a tetrahedral shape with a face parallel to circumcoronene, placing each of the three atoms over contiguous hollow sites, starting from the edge. Cobalt remains bonded to circumcoronene as Co$_{2}$ molecules or Co$_{4}$ clusters, rather than spread as isolated atoms, because the cobalt-cobalt interaction is stronger than the cobalt-carbon one. However, the interaction with cobalt clusters induce small magnetic moment on circumcoronene. The magnetic moment of cobalt counterpart is reduced when it is bonded to circumcoronene. There is charge transfer between those systems and its direction depends on the relative position of the cluster with respect to circumcoronene.
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