Adsorption of Lanthanide Atoms on Graphene: Similar, Yet Different,The Journal of Physical Chemistry Letters

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Adsorption of Lanthanide Atoms on Graphene: Similar, Yet Different
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2022-06-24 , DOI: 10.1021/acs.jpclett.2c01580
Vladimir A Basiuk ₁ , Oleg V Prezhdo ₂ , Elena V Basiuk ₃

Affiliation

Many theoretical studies address the interaction of different atoms with graphene; however, the relevant information on the adsorption of the lanthanide species remains limited and controversial, creating a gap in this important area of graphene chemistry and physics. By employing periodic density functional theory calculations, we provide the key theoretical information for the entire series from lanthanum to lutetium interacting with defect-free graphene, including the interaction strength and distances, charge and spin of the lanthanide atoms, and comparative features of the density of states. The central lanthanides Gd, Tb, and Dy exhibit the strongest bonding and shortest distances. The positive charge acquired by the lanthanide atoms varies insignificantly, with the exception of Yb and Lu with a filled 4f shell. The spin increases from La to Tb and then decreases sharply, achieving minimal values for Tm, Yb, and Lu. Interaction with graphene influences even the deeper 5s and 5p shells.

中文翻译：

镧系元素原子在石墨烯上的吸附：相似但不同

许多理论研究涉及不同原子与石墨烯的相互作用；然而，关于镧系元素吸附的相关信息仍然有限且存在争议，这在石墨烯化学和物理这一重要领域造成了空白。通过周期性密度泛函理论计算，我们提供了从镧到镥与无缺陷石墨烯相互作用的整个系列的关键理论信息，包括相互作用强度和距离、镧系原子的电荷和自旋，以及密度的比较特征的州。中央镧系元素 Gd、Tb 和 Dy 表现出最强的键合和最短的距离。镧系元素获得的正电荷变化不大，除了 Yb 和 Lu 具有填充的 4 f壳。自旋从 La 增加到 Tb，然后急剧下降，达到 Tm、Yb 和 Lu 的最小值。与石墨烯的相互作用甚至会影响更深的 5 s和 5 p壳。

更新日期：2022-06-24

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