A density functional theory calculation on the geometrical structures and electronic properties of Ag-19 under the oriented external electric field

摘要

We report a comprehensive theoretical study on the effect of the oriented external electric field (OEEF) on the geometrical structures and electronic properties of Ag-19. The OEEF was confirmed to have the power in dramatically increasing the EA of Ag-19 precisely and continuously while maintaining its geometry and energetic stability. Moreover, the EA variation of Ag-19 linearly correlates with its LUMO level, whose downward shift trend was proposed as the microscopic origin of the enhancement of EA. The present letter provides evidence on the modulation effect of OEEF on clusters, which may be beneficial for designing superatoms or superatom assembly nanomaterials.