Abstract

Density functional theory method was used to study the interaction of 3d-transition metal ions with divacancy in graphene. Calculations demonstrate that in all cases, except for that of the structure with the Sc ion, the metal is located in the divacancy center, compensating for the four dangling chemical bonds of carbon atoms. Interaction energies are close to 1000 kJ/mol. The strongest interaction was found for the Ni ion. Analysis of the local density of states of nanoparticles shows that additional energy levels appear in the energy gap between the highest occupied and lowest unoccupied levels of the graphene cluster due to the presence of a transition metal ion. In the case of clusters with Co, Ti, and V ions, the highest occupied level of the cluster lies in the region of electronic states with non-zero local density on the ion.

中文翻译：

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超级计算机基础上3d过渡金属离子与石墨烯间距相互作用的第一性原理研究

摘要

密度泛函理论方法用于研究3d过渡金属离子与石墨烯中的空位的相互作用。计算表明，在所有情况下，除了具有Sc离子的结构外，金属都位于空位中心，以补偿碳原子的四个悬空的化学键。相互作用能接近1000 kJ / mol。对于Ni离子发现最强的相互作用。对纳米颗粒状态局部密度的分析表明，由于过渡金属离子的存在，额外的能级出现在石墨烯簇的最高占据和最低未占据能级之间的能隙中。在具有Co，Ti和V离子的簇的情况下，簇的最高占据能级位于离子上局部密度不为零的电子态区域。