Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials
详细信息 查看全文
- 作者：C. Paduani ; Andrew M. Rappe
- 刊名：Journal of Physical Chemistry A
- 出版年：2016
- 出版时间：August 18, 2016
- 年：2016
- 卷：120
- 期：32
- 页码：6493-6499
- 全文大小：494K
- 年卷期：0
- ISSN：1520-5215
文摘
A simple recipe is proposed for the obtention of new molecules with even lower vertical ionization potential (VIP): to decorate an atom of an electronegative element with superalkali species in number that exceeds its formal valence by one. For instance, density functional theory calculations show that by using the superalkali Li3O cluster (VIP = 3.83 eV) as building blocks decorating the O atom one obtains VIP = 3.33 eV for the Li9O4 cluster, which is lower than the calculated VIP for Cs (3.89 eV) and Li (5.39 eV). This feature is systematic, as confirmed by calculated results on Li–F and Li–S clusters as well. The calculated binding energy per atom of the large-sized species exceeds by far that of LiF (134.7 kcal/mol).