论文标题
小原子从非紧密包装的表面散布？
Small atoms fall into bulk from non-close-packed surfaces?
论文作者
论文摘要
当$ x $和$ a $的原子在$ a $基板表面混合时，已经观察到表面波纹。使用硬球模型估算了涟漪幅度。我们提出了一个Gedanken实验，预测小原子通过（100）表面渗透到块状。为了了解电子效果如何改变这张图片，我们研究了第一原理的$ x/a（100）$的表面波纹，假设$ x = $ h to bi to bi除外，除了贵重气体，$ a = $ a = $ cu，ag和au。我们表明，由于较大的电负性，小原子（例如H，C，N，O和F）吸引了从基板的电子，这阻止了它们在（100）表面中通过空隙。通过研究$ a $基板中顶层的横向位移以及上方，下方和顶层的$ x $二聚体的形成，进一步探讨了小原子的行为。目前的工作提供了一个示例，可以理解何时原子不是硬球。
Surface rippling has been observed when atoms of $X$ and $A$ are mixed on the $A$ substrate surface. The rippling amplitude has been estimated using hard sphere models. We present a gedanken experiment predicting a penetration of small atoms into bulk through the (100) surface. To understand how the electronic effects alter this picture, we investigate the surface rippling of $X/A(100)$ from first-principles, assuming $X=$ H to Bi except for noble gases and $A=$ Cu, Ag, and Au. We show that the small atoms (such as H, C, N, O and F) attract electrons from the substrate due to the large electronegativity, which prevent them from passing through the void in the (100) surface. The behaviors of small atoms are further explored by studying lateral displacements of the top layer in the $A$ substrate and a formation of the $X$ dimer above, below, and across the top layer. The present work provides an example to understand when atoms are not hard spheres.
