Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials

被引：9
|
作者：
Paduani, C. [1 ,2 ]
Rappe, Andrew M. [1 ]
机构：
[1] Univ Penn, Makineni Theoret Labs, Dept Chem, 231 S 34th St, Philadelphia, PA 19104 USA
[2] Univ Fed Santa Catarina, DF, BR-88040900 Florianopolis, SC, Brazil
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 120卷 / 32期
关键词：
EXCESS-ELECTRON; CLUSTERS; LOCALIZATION; MOLECULES; ENERGIES; LI2F;
D O I：
10.1021/acs.jpca.6b05958
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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).
引用
收藏
页码：6493 / 6499
页数：7
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