【摘要】 利用推广的LEPS势分析H₂在Li（100）面的吸附、迁移、旋转等行为.给出的这种作用是短程相互作用,它因吸附位、吸附方式不同而不同,使H₂分别呈稳定分子吸附态、亚稳分子吸附态.这些吸附态通过H₂沿表面迁移而相互转换;通过H₂绕质心的转动而进行立式与卧式吸附方式之间的转变.并指出亚稳分子吸附态具有变型小、属弱化学吸附,迁移性强,不易解离成原子等特性.更多还原

【Abstract】 The adsorption, transference, rotatioa and other behavior of H₂ on a （100）face of lithium were analyzed by using the extended LEPS fun-ction.The results showed that the said interaetion was of short-range,which varied with the sites and ways of the adsorption.This enabled H₂ to exist in stable or sub-stable precursor state molecular adsorption on the surface of lithium.And these adsorption States were transformed into each other by means of H₂’s transferring on the Li（100） surface.The transformation between vertical and horizontal adsorptions was made possible by H₂’s rotating around the center of mass. The results also revealed that the sub-stable precursor state was a weak chemiso-rption and could be marked by less-deforming, strong transferring and being inert to dissociate into atoms.更多还原