Analysis of the changes in electronic structures and work function variation in alkali metal - Metal surface systems

Abstract

Density functional theory-based investigation is performed to give generalization to changes in the electronic structures of alkali metal - metal surface systems in relation with the work function. The analysis of the density of states (DOS) profiles revealed that the position of the state corresponding to the interaction of adsorbed alkali metals on W(110) can provide insight to the variation of work function of the system. At low coverage, the state resides in the unoccupied region of the DOS profile. Depolarization happens at high coverage when the state shifts to the occupied region. This characteristic is exhibited by the different alkali metals considered in this work: Li, Na, K, Rb, and Cs; providing generalization to the work function variation in relation to their electronic structures.