Recent progress on the design, characterization, and application of superalkalis
WM Sun, D Wu - Chemistry–A European Journal, 2019 - Wiley Online Library
Superalkalis are clusters or molecules featuring lower ionization energies (IEs) than that of
cesium atoms, and thus exhibit excellent reducing properties. Such special species have …
cesium atoms, and thus exhibit excellent reducing properties. Such special species have …
Zintl based superatom P7M2 (M= Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response
We report geometric, electronic, and NLO properties of designed zintl superatom P 7 M 2
(M= Li, Na, K & Be, Mg, Ca) clusters in which zintl core P 7 is substituted with alkali and …
(M= Li, Na, K & Be, Mg, Ca) clusters in which zintl core P 7 is substituted with alkali and …
A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)
AR Ayub, U Yaqoob, S Rafiq, RA Shehzad… - Journal of Inorganic and …, 2022 - Springer
Theoretical study of super salt doped on B12N12 was conducted using density functional
theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The …
theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The …
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M'(M, M'= Li, Na, K)
Exploring novel nonlinear optical (NLO) materials with excess electron properties is
essential for advancing the use of excess electron compounds in optics. The studied …
essential for advancing the use of excess electron compounds in optics. The studied …
On the possibility of using the jellium model as a guide to design bimetallic superalkali cations
WM Sun, XL Zhang, KY Pan, JH Chen… - … A European Journal, 2019 - Wiley Online Library
The potential application of the jellium model as guidance in the rational design of bimetallic
superalkali cations is examined under gradient‐corrected density functional theory for the …
superalkali cations is examined under gradient‐corrected density functional theory for the …
Aromatic N-Heterocyclic superalkali M@ C4H4N2 complexes (M= Li, Na, K); A promising potential hydrogen storage system
In search of a potential hydrogen storage material, we have used three different aromatic N-
heterocyclic systems; Pyrazine, Pyrimidine, and Pyridazine. The alkali (Li, Na, and K) …
heterocyclic systems; Pyrazine, Pyrimidine, and Pyridazine. The alkali (Li, Na, and K) …
Probing the Effects of Size and Charge on the Monohydration and Dihydration of SiF5– and SiF62– via Comparisons with BF4– and PF6–
JJ Mosely, GS Tschumper - The Journal of Physical Chemistry A, 2024 - ACS Publications
This study systematically examines the interactions of the trigonal bipyramidal silicon
pentafluoride and octahedral silicon hexafluoride anions with either one or two water …
pentafluoride and octahedral silicon hexafluoride anions with either one or two water …
Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review
In the advancement of novel materials, chemistry plays a vital role in developing the realm
where we survive. Superalkalis are a group of clusters/molecules having lower ionization …
where we survive. Superalkalis are a group of clusters/molecules having lower ionization …
Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study
Herein, the geometric, electronic, and nonlinear optical properties of excess electron zintl
clusters Ge5AM3, Ge9AM5, and Ge10AM3 (AM= Li, Na, and K) are investigated. The …
clusters Ge5AM3, Ge9AM5, and Ge10AM3 (AM= Li, Na, and K) are investigated. The …
High electron affinity triggered by lithium coordination: quasi-chalcogen properties of Li 2 Sn 8 Be
D Xue, Z Chen, J Liu, D Wu, Z Li, Y Li - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
This work puts forward an unusual but rational strategy to design superatoms mimicking the
properties of group via elements. A new dianion with closo-configuration, namely …
properties of group via elements. A new dianion with closo-configuration, namely …