Generalized Electron Counting in Determination of Metal-Induced Reconstruction of Compound Semiconductor Surfaces

Based on theoretical analysis, first-principles calculations, and experimental observations, we establish a generic guiding principle, embodied in generalized electron counting (GEC), that governs the surface reconstruction of compound semiconductors induced by different metal adsorbates. Within the GEC model, the adsorbates serve as an electron bath, donating or accepting the right number of electrons as the host surface chooses a specific reconstruction that obeys the classic electron counting model. The predictive power of the GEC model is illustrated for a wide range of elements from alkali to transition metals, and to noble metals.