CAJ | 학술논문

采用Stillinger-Weber原子间相互作用势,对吸附在Si(001)表面上的二聚体之间的相互作用进行了分子动力学模拟.通过对它们之间相互作用的分子动力学模拟,发现不同的二聚体之间相互作用会形成不同类型的四聚体结构.本文给出两种通过二聚体之间的相互作用形成四聚体结构的途径.模拟还发现这样的四聚体结构在一定温度下是相当稳定的,而且它们的结合位形类似于B型台阶,有利于吸附新的原子形成外延层.
채용Stillinger-Weber원자간상호작용세,대흡부재Si(001)표면상적이취체지간적상호작용진행료분자동역학모의.통과대타문지간상호작용적분자동역학모의,발현불동적이취체지간상호작용회형성불동류형적사취체결구.본문급출량충통과이취체지간적상호작용형성사취체결구적도경.모의환발현저양적사취체결구재일정온도하시상당은정적,이차타문적결합위형유사우B형태계,유리우흡부신적원자형성외연층.
Interactions between Si ad-dimers on Si(001) have been studied by molecular dynamics simulations using the Stillinger-Weber potential. The interactions determine the formation of clusters from diffusing dimers. We have shown two pathways for the formation of multiple-dimer clusters and proposed two tetramers (TAA and TBB) formation by two diffusing dimers interacting. These tetramer structures have been found to be energetically stable with respect to isolated ad-dimers. Moreover, their local bonding configuration is very similar to the B-type step edge which is known to be the favoured adsorption site for epitaxial growth. The proposed tetramers may play a crucial role as the nucleus of the new epitaxial layer on Si (001).