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

页码：6493 / 6499

页数：7

共 50 条

[21] DEPENDENCE OF A DIFFUSION-CONTROLLED, LOW-IONIZATION DISCHARGE ON EXTERNAL CONDITIONS
OSTER, L
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1978, 23 (07): : 761 - 761
[22] Spatially Extended Low-ionization Emission Regions (LIERs) at z ∼ 0.9
Hviding, Raphael E.
Brammer, Gabriel B.
Momcheva, Ivelina G.
Lundgren, Britt Fisher
Marchesini, Danilo
Pirzkal, Norbert
Ryan, Russell E.
Vang, Andrea
Wake, David A.
Bourque, Matthew
Martlin, Catherine
Nedkova, Kalina V.
ASTROPHYSICAL JOURNAL, 2018, 868 (01):
[23] Low-ionization galaxies and evolution in a pilot survey up to z=1
Edmond Giraud
Jorge Melnick
Hernan Quintana
Fernando Selman
Ignacio Toledo
Paula Zelaya
Research in Astronomy and Astrophysics, 2011, 11 (03) : 245 - 270
[24] Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations
Brito, B. G. A.
Hai, G. -Q.
Candido, Ladir
CHEMICAL PHYSICS LETTERS, 2018, 708 : 54 - 60
[25] Low-ionization pairs of knots in planetary nebulae: physical properties and excitation
Goncalves, D. R.
Mampaso, A.
Corradi, R. L. M.
Quireza, C.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2009, 398 (04) : 2166 - 2176
[26] Low-ionization galaxies and evolution in a pilot survey up to z = 1
Giraud, Edmond
Gu, Qiu-Sheng
Melnick, Jorge
Quintana, Hernan
Selman, Fernando
Toledo, Ignacio
Zelaya, Paula
RESEARCH IN ASTRONOMY AND ASTROPHYSICS, 2011, 11 (03) : 245 - 270
[27] DO SOME QSO LOW-IONIZATION ABSORPTION SYSTEMS ARISE IN GALACTIC DISKS
BALDWIN, JA
PHILLIPS, MM
CARSWELL, RF
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 1985, 216 (02) : P41 - P44
[28] LOW-IONIZATION ACTIVE GALACTIC NUCLEI - X-RAY OR SHOCK HEATED
HALPERN, JP
STEINER, JE
ASTROPHYSICAL JOURNAL, 1983, 269 (02): : L37 - L41
[29] Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands
Tkachenko, Nikolay V.
Sun, Zhong-Ming
Boldyrev, Alexander I.
CHEMPHYSCHEM, 2019, 20 (16) : 2060 - 2062
[30] AEGIS: THE NATURE OF THE HOST GALAXIES OF LOW-IONIZATION OUTFLOWS AT z < 0.6
Sato, Taro
Martin, Crystal L.
Noeske, Kai G.
Koo, David C.
Lotz, Jennifer M.
ASTROPHYSICAL JOURNAL, 2009, 696 (01): : 214 - 232

← 1 2 3 4 5 →