Computational study of adsorption of cobalt on benzene and coronene
Computational study of adsorption of cobalt on benzene and coronene
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DOI：
10.1080/00268976.2015.1018359
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发表时间：
2015-03
影响因子：
1.7
通讯作者：
M. Stella;S. Bennie;F. Manby
中科院分区：
文献类型：
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作者：
M. Stella;S. Bennie;F. Manby
我们研究了钴原子在小芳香族模型系统上的结合，作为与石墨烯相互作用的代理，使用密度泛函理论，耦合簇理论，以及它们的组合，使用基于投影仪的量子嵌入。我们只详细介绍了钴原子的电子结构，因为在以前的研究中，原子结构的一些细微差别似乎被忽略了。特别是两个国家的复杂的研究：那些形成从4F基态的原子;和从C 2D，最低的双重态与配置3d 94 s 0。我们强调了从典型的近似密度泛函中提取可靠结果的困难，并证明了在活性子系统中使用耦合簇理论的嵌入计算大大降低了功能依赖性，并产生了与现有实验信息更一致的图像。我们的研究结果提出了怀疑先前的计算，预测石墨烯和c 2D状态的钴之间的强化学吸附结合。
We investigate the binding of the cobalt atom on small aromatic model systems as a proxy for interaction with graphene, using density functional theory, coupled-cluster theory, and combinations of them using projector-based quantum embedding. We set out in some detail the electronic structure of the cobalt atom alone, because some nuances of atomic structure appear to have been overlooked in previous studies. Two states of the complex in particular are studied: those formed from the a 4F ground state of the atom; and from c 2D, the lowest doublet state with configuration 3d94s0. We highlight the difficulties in extracting reliable results from typical approximate density functionals, and demonstrate that embedding calculations using the coupled-cluster theory in an active subsystem greatly reduce functional dependence, and produce a picture more consistent with the available experimental information. Our results cast doubt on previous calculations that have predicted strong chemisorptive binding between graphene and the c 2D state of cobalt.