Theoretical Study of Nitrate Superhalogens/Hyperhalogens
ZHAO Xinghua1,2, LIU Weihui2, LI Chun1, YUAN Guang1
1 School of Information Science and Engineering, Ocean University of China, Qingdao 266100; 2 College of Electronic, Communication and Physics, Shandong University of Science and Technology, Qingdao 266590;
Abstract: Nitrate superhalogens clusters Mn(NO3)n+1-(M=Li,Na;n=2,3)were built using superhalogens M(NO3)2- as building blocks. The structural of the clusters, the vertical detachment energy (VDE), and the adiabatic detachment energy (ADE) were investigated by using the density functional theory. M2(NO3)3- was consist of two NO3- and one superalkali M2(NO3)+, the results indicated that utilizing the superalkali metal to replace the alkali metal as the center of the clusters, the VDEs of M2(NO3)3 reduced. M3(NO3)4- was formed by one alkali metal atom and two superhalogen M(NO3)2-, and the alkali metal atom was the center of M3(NO3)4-. The VDEs of M3(NO3)4- exceeded that of the blocks and formed hyperhalogens. Moreover, the calculated results of the HOMO-LUMO gap between the highest occupied orbit and the lowest unoccupied orbit showed that the stability of clusters enhance with the increase of the number for alkali metal atoms.
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2018, Vol. 32 
