Role of Size and Composition on the Design of Superalkalis

Banjade, Huta Raj; Deepika,; Giri, Santanab; Sinha, Swapan; Fang, Hong; Jena, Puru

doi:10.1021/acs.jpca.1c02817

Role of Size and Composition on the Design of Superalkalis

Journal Article · 29 June 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c02817· OSTI ID:1850122

Banjade, Huta Raj ^[1]; Deepika, ^[1]; ^[2]; Sinha, Swapan ^[2]; ^[1]; ^[1]

Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284, United States
School of Applied Sciences, Haldia Institute of Technology, Haldia 721657, India

Not provided.

Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-96ER45579; AC02-05CH11231

OSTI ID:: 1850122

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 125, Issue 27; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (37)

DVM-Xα calculations on the ionization potentials of MXk+1− complex anions and the electron affinities of MXk+1 “superhalogens” Gutsev, G. L.; Boldyrev, A. I. Chemical Physics, Vol. 56, Issue 3 https://doi.org/10.1016/0301-0104(81)80150-4	journal	April 1981
DVM Xα calculations on the electronic structure of “superalkali” cations Gutsev, G. L.; Boldyrev, A. I. Chemical Physics Letters, Vol. 92, Issue 3 https://doi.org/10.1016/0009-2614(82)80272-8	journal	October 1982
Assembling crystals from clusters Khanna, S. N.; Jena, P. Physical Review Letters, Vol. 69, Issue 11 https://doi.org/10.1103/PhysRevLett.69.1664	journal	September 1992
Atomic clusters: Building blocks for a class of solids Khanna, S. N.; Jena, P. Physical Review B, Vol. 51, Issue 19 https://doi.org/10.1103/PhysRevB.51.13705	journal	May 1995
Beyond the Periodic Table of Elements: The Role of Superatoms Jena, Puru The Journal of Physical Chemistry Letters, Vol. 4, Issue 9 https://doi.org/10.1021/jz400156t	journal	April 2013
Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials Jena, Puru; Sun, Qiang Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.7b00524	journal	May 2018
Origin of the Unusual Properties of Au _n (BO ₂ ) Clusters Götz, Matthias; Willis, Mary; Kandalam, Anil K. ChemPhysChem, Vol. 11, Issue 4 https://doi.org/10.1002/cphc.200901027	journal	February 2010
Hyperhalogens: Discovery of a New Class of Highly Electronegative Species Willis, Mary; Götz, Matthias; Kandalam, Anil K. Angewandte Chemie International Edition, Vol. 49, Issue 47, p. 8966-8970 https://doi.org/10.1002/anie.201002212	journal	October 2010
Rational design of super-alkalis and their role in CO ₂ activation Zhao, Tianshan; Wang, Qian; Jena, Puru Nanoscale, Vol. 9, Issue 15 https://doi.org/10.1039/C7NR00227K	journal	January 2017
Electronic Shell Structure and Abundances of Sodium Clusters Knight, W. D.; Clemenger, Keith; de Heer, Walt A. Physical Review Letters, Vol. 52, Issue 24 https://doi.org/10.1103/PhysRevLett.52.2141	journal	June 1984
Types of Valence Langmuir, I. Science, Vol. 54, Issue 1386 https://doi.org/10.1126/science.54.1386.59	journal	July 1921
A General Theory for Cluster and Ring Compounds of the Main Group and Transition Elements Mingos, D. M. P. Nature Physical Science, Vol. 236, Issue 68 https://doi.org/10.1038/physci236099a0	journal	April 1972
The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds Wade, K. Journal of the Chemical Society D: Chemical Communications, Issue 15 https://doi.org/10.1039/c29710000792	journal	January 1971
Cycloheptatrienylium Oxide von E. Doering, W.; Detert, Francis L. Journal of the American Chemical Society, Vol. 73, Issue 2 https://doi.org/10.1021/ja01146a537	journal	February 1951
Decorating Zintl polyanions with alkali metal cations: A novel strategy to design superatom cations with low electron affinity Sun, Wei-Ming; Wu, Di; Kang, Jie Journal of Alloys and Compounds, Vol. 740 https://doi.org/10.1016/j.jallcom.2017.12.075	journal	April 2018
Designing Aromatic Superatoms Sun, Wei-Ming; Li, Ying; Wu, Di The Journal of Physical Chemistry C, Vol. 117, Issue 46 https://doi.org/10.1021/jp408810e	journal	November 2013
Superalkalis and Superhalogens As Building Blocks of Supersalts Giri, Santanab; Behera, Swayamprabha; Jena, Puru The Journal of Physical Chemistry A, Vol. 118, Issue 3 https://doi.org/10.1021/jp4115095	journal	January 2014
A family of ionic supersalts with covalent-like directionality and unconventional multiferroicity Gao, Yaxin; Wu, Menghao; Jena, Puru Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21597-3	journal	February 2021
Superhalogens as Building Blocks of Halogen-Free Electrolytes in Lithium-Ion Batteries Giri, Santanab; Behera, Swayamprabha; Jena, Puru Angewandte Chemie International Edition, Vol. 53, Issue 50 https://doi.org/10.1002/anie.201408648	journal	October 2014
Superhalogen-based lithium superionic conductors Fang, Hong; Wang, Shuo; Liu, Junyi Journal of Materials Chemistry A, Vol. 5, Issue 26 https://doi.org/10.1039/C7TA01648D	journal	January 2017
Built-in electric field control of magnetic coupling in van der Waals semiconductors Huang, Chengxi; Guan, Jingtong; Li, Qiongyu Physical Review B, Vol. 103, Issue 14 https://doi.org/10.1103/PhysRevB.103.L140410	journal	April 2021
Super-alkalis as building blocks of one-dimensional hierarchical electrides Fang, Hong; Zhou, Jian; Jena, Puru Nanoscale, Vol. 10, Issue 48 https://doi.org/10.1039/C8NR07609J	journal	January 2018
A Magnetic Superatomic Dimer with an Intense Internal Electric Dipole Moment Bista, Dinesh; Sengupta, Turbasu; Reber, Arthur C. The Journal of Physical Chemistry A, Vol. 125, Issue 3 https://doi.org/10.1021/acs.jpca.0c10262	journal	January 2021
A ligand-induced homojunction between aluminum-based superatomic clusters Bista, Dinesh; Chauhan, Vikas; Sengupta, Turbasu Nanoscale, Vol. 12, Issue 22 https://doi.org/10.1039/D0NR02611E	journal	January 2020
On the Oxidation of the Three-Dimensional Aromatics [B ₁₂ X ₁₂ ] ²⁻ (X=F, Cl, Br, I) Boeré, René T.; Derendorf, Janis; Jenne, Carsten Chemistry - A European Journal, Vol. 20, Issue 15 https://doi.org/10.1002/chem.201304405	journal	March 2014
Stability of B ₁₂ (CN) ₁₂ ²⁻ : Implications for Lithium and Magnesium Ion Batteries Zhao, Hongmin; Zhou, Jian; Jena, Puru Angewandte Chemie International Edition, Vol. 55, Issue 11 https://doi.org/10.1002/anie.201600275	journal	February 2016
Rational design of an argon-binding superelectrophilic anion Mayer, Martin; van Lessen, Valentin; Rohdenburg, Markus Proceedings of the National Academy of Sciences, Vol. 116, Issue 17 https://doi.org/10.1073/pnas.1820812116	journal	April 2019
On Close Parallels between the Zintl-Based Superatom Ge ₉ Be and Chalcogen Elements Xue, Duomei; Wu, Di; Chen, Zeren Inorganic Chemistry, Vol. 60, Issue 5 https://doi.org/10.1021/acs.inorgchem.0c03531	journal	February 2021
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Purvis, George D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443164	journal	February 1982
Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane Wiberg, K. B. Tetrahedron, Vol. 24, Issue 3 https://doi.org/10.1016/0040-4020(68)88057-3	journal	January 1968
Molecular Model with Quantum Mechanical Bonding Information Bohórquez, Hugo J.; Boyd, Russell J.; Matta, Chérif F. The Journal of Physical Chemistry A, Vol. 115, Issue 45 https://doi.org/10.1021/jp204100z	journal	September 2011
A quantum theory of molecular structure and its applications Bader, Richard F. W. Chemical Reviews, Vol. 91, Issue 5 https://doi.org/10.1021/cr00005a013	journal	July 1991
A Bond Path: A Universal Indicator of Bonded Interactions Bader, R. F. W. The Journal of Physical Chemistry A, Vol. 102, Issue 37 https://doi.org/10.1021/jp981794v	journal	September 1998
Multiwfn: A multifunctional wavefunction analyzer Lu, Tian; Chen, Feiwu Journal of Computational Chemistry, Vol. 33, Issue 5 https://doi.org/10.1002/jcc.22885	journal	December 2011

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