论文标题
令人惊讶的是金属表面上带负电荷的adatoms之间的横向相互作用
Surprising lateral interactions between negatively charged adatoms on metal surfaces
论文作者
论文摘要
即使是在金属表面上的电化原度吸附的概念上，由于明显的原因，预期的横向相互作用也可能导致意外行为。在这种情况下，我们通过密度功能理论理论计算四个电负原子（N，O，F，Cl，Cl）在44种原始金属的70个表面上观察到了在某些金属表面上观察到的电负性沉位之间令人惊讶的横向相互作用的起源。确定了四种不同的横向相互作用的情况，其中一些是出乎意料的：（i）它们是排斥的，这是典型的情况，并且发生在几乎所有过渡金属上。 （ii，iii）它们是非典型的，具有吸引力或可以忽略不计，发生在P块金属和MG上，并且（iv）表面重建稳定了低覆盖的构型，可防止非典型的横向相互作用。最后一个情况主要发生在S块金属上。
Even something as conceptually simple as adsorption of electronegative adatoms on metal surfaces, where repulsive lateral interactions are expected for obvious reasons, can lead to unanticipated behavior. In this context, we explain the origin of surprising lateral interactions between electronegative adatoms observed on some metal surfaces by means of density functional theory calculations of four electronegative atoms (N, O, F, Cl) on 70 surfaces of 44 pristine metals. Four different scenarios for lateral interactions are identified, some of them being unexpected: (i) they are repulsive, which is the typical case and occurs on almost all transition metals. (ii,iii) They are atypical, being either attractive or negligible, which occurs on p-block metals and Mg, and (iv) surface reconstruction stabilizes the low-coverage configuration, preventing atypical lateral interactions. The last case occurs predominantly on s-block metals.
