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首页> 外文期刊>Physica, B. Condensed Matter >Density functional calculation of transition metal adatom adsorption on graphene
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Density functional calculation of transition metal adatom adsorption on graphene

机译：过渡金属原子吸附在石墨烯上的密度泛函计算

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摘要

The adsorption of 15 different transition metal adatoms on graphene is studied using first-principles density-functional theory with the generalized gradient approximation. The adsorption energy, stable geometry, density of state, and magnetic moment of each adatomgraphene system are calculated. For the adatoms studied from Sc to Zn of the Periodic Table, and noble metals, the distortion of the graphene layer on B of T sites is quite significant in some cases, and the adsorption is characterized by strong hybridization between adatom and graphene electronic states. The favored adsorption site indicates the main chemical bond between adsorbate and graphene. Half filled d shell TM atoms and Au, Ag, Zn have small adsorption energy. The reduction in magnetic moment from the isolated to the adsorbed atom is explained by the perspective of charge transfer, and electron shift between different orbit states of the adatom.
机译：使用第一原理密度泛函理论和广义梯度近似研究了15种不同过渡金属原子在石墨烯上的吸附。计算了每个吸附石墨烯系统的吸附能，稳定的几何形状，态密度和磁矩。对于元素周期表中从Sc到Zn的吸附原子以及贵金属，T位置B上的石墨烯层的变形在某些情况下非常显着，并且吸附的特征在于吸附原子与石墨烯电子态之间的强杂化。有利的吸附位点表明被吸附物和石墨烯之间的主要化学键。半填充的d壳TM原子和Au，Ag，Zn具有很小的吸附能。从电荷转移到吸附原子的不同轨道状态之间的电子转移，可以解释从孤立原子到吸附原子的磁矩减少。

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