| 赵兴华,刘维慧,李春,元光.NO3为配体的超卤素/飙卤素的理论研究[J].材料导报,2018,32(20):3531-3534, 3540 |
| NO3为配体的超卤素/飙卤素的理论研究 |
| Theoretical Study of Nitrate Superhalogens/Hyperhalogens |
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| DOI：10.11896/j.issn.1005-023X.2018.20.007 |
| 中文关键词: 密度泛函理论 超卤素 飙卤素 垂直电离能 绝热电离能 |
| 英文关键词: density functional theory, superhalogen, hyperhalogen, vertical detachment energy, adiabatic detachment energy |
| 基金项目:国家自然科学基金(41476082) |
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| 摘要点击次数: 2083 |
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| 中文摘要: |
| 以超卤素M(NO3)2-(M=Li, Na)为基元,构建了超卤素团簇Mn(NO3)n+1-(M=Li, Na；n=2,3)。采用密度泛函理论研究了这些团簇的结构、垂直电离能(VDE)、 绝热电离能(ADE)等性质。M2(NO3)3-由超碱金属M2(NO3)+与NO3-结合形成,结果显示,用超碱金属取代碱金属作为团簇的中心, M2(NO3)3的VDE不升反降。M3(NO3)4-由金属原子与超卤素M(NO3)2-结合形成,碱金属是团簇中心。M3(NO3)4- 的VDE大于基元,形成了飙卤素。而且通过最高占据轨道与最低非占据轨道间的能级差(HOMO-LUMO gap)的计算结果发现,随着碱金属原子数目的增加,团簇的化学稳定性越高。 |
| 英文摘要: |
| 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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