“…13 In recent years many theoretical and experimental studies have been conducted to understand the effect of external electric elds on molecular structures and properties, and the applied elds have become a powerful tool for discovering new physical and chemical phenomena, and developing new materials. [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] The quantum-mechanical theory of eld-induced chemistry was rstly developed by Kreuzer et al, 21 and have been used to address the kinetics of insulator and semiconductor clusters under electrostatic eld. [22][23][24][25] The variations of cluster geometries, HOMO-LUMO gaps, and fragmentation paths with external eld were studied with density functional theory (DFT) calculations.…”