Ground and Electronically Excited States of Main-Group-Metal-Doped B 20 Double Rings

Ariyarathna, Isuru R.

doi:10.1021/acs.jpca.1c08631

Ground and Electronically Excited States of Main-Group-Metal-Doped B ₂₀ Double Rings

Journal Article · 23 December 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c08631· OSTI ID:1981888

^[1]

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981888

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 4 Vol. 126; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (72)

Stability and Electronic Features of Calcium Hexa-, Hepta-, and Octa-Coordinated Ammonia Complexes: A First-Principles Study Ariyarathna, Isuru R.; Almeida, Nuno M. S.; Miliordos, Evangelos The Journal of Physical Chemistry A, Vol. 123, Issue 31 https://doi.org/10.1021/acs.jpca.9b04966	journal	July 2019
Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20− An, Wei; Bulusu, Satya; Gao, Yi The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2187003	journal	April 2006
Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH ₃ ) ₄ @12NH ₃ , M = Li, Be ⁺ , B ²⁺ Ariyarathna, Isuru R.; Pawłowski, Filip; Ortiz, Joseph Vincent The Journal of Physical Chemistry A, Vol. 124, Issue 3 https://doi.org/10.1021/acs.jpca.9b07734	journal	October 2019
Ground and excited electronic structures of metal encapsulated nanocages: the cases of endohedral M@C ₂₀ H ₂₀ (M = K, Rb, Ca, Sr) and M@C ₃₆ H ₃₆ (M = Na, K, Rb) Ariyarathna, Isuru R. Physical Chemistry Chemical Physics, Vol. 23, Issue 34 https://doi.org/10.1039/d1cp03146e	journal	January 2021
Li ₂ B ₁₂ and Li ₃ B ₁₂ : Prediction of the Smallest Tubular and Cage‐like Boron Structures Dong, Xue; Jalife, Said; Vásquez‐Espinal, Alejandro Angewandte Chemie International Edition, Vol. 57, Issue 17 https://doi.org/10.1002/anie.201800976	journal	March 2018
Ground and excited electronic structure analysis of XM ₄ (X = N, P and M = Li, Na) and their anions Ariyarathna, Isuru R. Physical Chemistry Chemical Physics, Vol. 23, Issue 30 https://doi.org/10.1039/d1cp02273c	journal	January 2021
Melting point of 98.9 to 99.6% pure boron Kimpel, Robert F.; Moss, Robert G. Journal of Chemical & Engineering Data, Vol. 13, Issue 2 https://doi.org/10.1021/je60037a028	journal	April 1968
Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements Hill, J. Grant; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 147, Issue 24 https://doi.org/10.1063/1.5010587	journal	December 2017
The B ₃₅ Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene Li, Wei-Li; Chen, Qiang; Tian, Wen-Juan Journal of the American Chemical Society, Vol. 136, Issue 35 https://doi.org/10.1021/ja507235s	journal	August 2014
Superatomic nature of alkaline earth metal–water complexes: the cases of Be(H ₂ O)0,+4 and Mg(H ₂ O)0,+6 Ariyarathna, Isuru R.; Miliordos, Evangelos Physical Chemistry Chemical Physics, Vol. 21, Issue 28 https://doi.org/10.1039/c9cp01897b	journal	January 2019
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry: Electron propagator theory Ortiz, Joseph Vincent Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2 https://doi.org/10.1002/wcms.1116	journal	September 2012
Anchoring a bow-shaped boron single chain in binary Be₆B₇⁻ cluster: hybrid octagonal ring, multifold π/σ aromaticity, and dual electronic transmutation Feng, Lin-Yan; Wang, Kang; Zhai, Hua-Jin Physical Chemistry Chemical Physics, Vol. 22, Issue 44 https://doi.org/10.1039/d0cp05012a	journal	January 2020
All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry Alexandrova, Anastassia N.; Boldyrev, Alexander I.; Zhai, Hua-Jin Coordination Chemistry Reviews, Vol. 250, Issue 21-22 https://doi.org/10.1016/j.ccr.2006.03.032	journal	November 2006
Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursors Ariyarathna, Isuru R.; Pawłowski, Filip; Ortiz, Joseph Vincent Physical Chemistry Chemical Physics, Vol. 20, Issue 37 https://doi.org/10.1039/c8cp05497e	journal	January 2018
Competition between drum and quasi-planar structures in RhB ₁₈ ⁻ : motifs for metallo-boronanotubes and metallo-borophenes Jian, Tian; Li, Wan-Lu; Chen, Xin Chemical Science, Vol. 7, Issue 12 https://doi.org/10.1039/c6sc02623k	journal	January 2016
Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11− Yañez, Osvaldo; Inostroza, Diego; Usuga-Acevedo, Brandon Theoretical Chemistry Accounts, Vol. 139, Issue 3 https://doi.org/10.1007/s00214-020-2548-5	journal	February 2020
Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB₁₂^0/– (M = Li, Na, and K) Li, Shi-Xiong; Zhang, Zheng-Ping; Long, Zheng-Wen ACS Omega, Vol. 5, Issue 32 https://doi.org/10.1021/acsomega.0c02693	journal	August 2020
Cobalt-centred boron molecular drums with the highest coordination number in the CoB16− cluster Popov, Ivan A.; Jian, Tian; Lopez, Gary V. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9654	journal	October 2015
Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene Kang, Dongliang; Sun, Weiguo; Shi, Hongxiao Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-50905-7	journal	October 2019
Hepta- and Octacoordinate Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation Zhai, Hua-Jin; Alexandrova, Anastassia N.; Birch, K. Alexander Angewandte Chemie International Edition, Vol. 42, Issue 48 https://doi.org/10.1002/anie.200351874	journal	December 2003
Comprehensive analysis of chemical bonding in boron clusters Zubarev, Dmitry Yu.; Boldyrev, Alexander I. Journal of Computational Chemistry, Vol. 28, Issue 1 https://doi.org/10.1002/jcc.20518	journal	January 2006
Complexes between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB₁₂^– and RhB₁₂^– Popov, Ivan A.; Li, Wei-Li; Piazza, Zachary A. The Journal of Physical Chemistry A, Vol. 118, Issue 37 https://doi.org/10.1021/jp411867q	journal	January 2014
From planar boron clusters to borophenes and metalloborophenes Li, Wan-Lu; Chen, Xin; Jian, Tian Nature Reviews Chemistry, Vol. 1, Issue 10 https://doi.org/10.1038/s41570-017-0071	journal	September 2017
Transition-Metal-Centered Nine-Membered Boron Rings: MⓒB₉ and MⓒB₉^– (M = Rh, Ir) Li, Wei-Li; Romanescu, Constantin; Galeev, Timur R. Journal of the American Chemical Society, Vol. 134, Issue 1 https://doi.org/10.1021/ja209808k	journal	December 2011
Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory Bartlett, Rodney J. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.76	journal	July 2011
Triple‐ring tubular MB ₃₆ (M = Mg, Ca, Sr, Ba) with threefold aromaticity Tian, Wen‐Juan International Journal of Quantum Chemistry, Vol. 121, Issue 9 https://doi.org/10.1002/qua.26595	journal	December 2020
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Molden: a pre- and post-processing program for molecular and electronic structures* Schaftenaar, G.; Noordik, J. H. Journal of Computer-Aided Molecular Design, Vol. 14, Issue 2, p. 123-134 https://doi.org/10.1023/a:1008193805436	journal	February 2000
Equation of motion coupled cluster method for electron attachment Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 102, Issue 9 https://doi.org/10.1063/1.468592	journal	March 1995
Observation of the Highest Coordination Number in Planar Species: Decacoordinated Ta©B10− and Nb©B10− Anions Galeev, Timur R.; Romanescu, Constantin; Li, Wei-Li Angewandte Chemie International Edition, Vol. 51, Issue 9 https://doi.org/10.1002/anie.201107880	journal	February 2012
An efficient, renormalized self-energy for calculating the electron binding energies of closed-shell molecules and anions Ortiz, J. V. International Journal of Quantum Chemistry, Vol. 105, Issue 6 https://doi.org/10.1002/qua.20664	journal	January 2005
Aromatic character of planar boron-based clusters revisited by ring current calculations Pham, Hung Tan; Lim, Kie Zen; Havenith, Remco W. A. Physical Chemistry Chemical Physics, Vol. 18, Issue 17 https://doi.org/10.1039/c5cp07391j	journal	January 2016
New quasi-planar surfaces of bare boron Boustani, Ihsan Surface Science, Vol. 370, Issue 2-3 https://doi.org/10.1016/s0039-6028(96)00969-7	journal	January 1997
Be₂B₆ and Be₂B₇⁺: two double aromatic inverse sandwich complexes with spin-triplet ground state Wang, Ying-Jin; Miao, Chang-Qing; Xie, Jing-Jing New Journal of Chemistry, Vol. 43, Issue 40 https://doi.org/10.1039/c9nj02819f	journal	January 2019
Polyhedral Boranes for Medical Applications: Current Status and Perspectives Sivaev, Igor B.; Bregadze, Vladimir V. European Journal of Inorganic Chemistry, Vol. 2009, Issue 11 https://doi.org/10.1002/ejic.200900003	journal	March 2009
On the hardness of a new boron phase, orthorhombic γ-B28 Solozhenko, V. L.; Kurakevych, O. O.; Oganov, A. R. Journal of Superhard Materials, Vol. 30, Issue 6 https://doi.org/10.3103/s1063457608060117	journal	December 2008
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
Theoretical investigation on anti-sandwich beryllium-boron clusters Be2B (m = 1–3): Fluxionality and multi-aromaticity Yu, Xinlei; Xu, Chang; Cheng, Longjiu Computational and Theoretical Chemistry, Vol. 1188 https://doi.org/10.1016/j.comptc.2020.112949	journal	October 2020
Note on an Approximation Treatment for Many-Electron Systems Møller, Chr.; Plesset, M. S. Physical Review, Vol. 46, Issue 7 https://doi.org/10.1103/physrev.46.618	journal	October 1934
Beyond organic chemistry: aromaticity in atomic clusters Boldyrev, Alexander I.; Wang, Lai-Sheng Physical Chemistry Chemical Physics, Vol. 18, Issue 17 https://doi.org/10.1039/c5cp07465g	journal	January 2016
Recent Advances in the Synthesis of High Boron-Loaded Nucleic Acids for BNCT Novopashina, Darya Sergeevna; Vorobyeva, Mariya Alexandrovna; Venyaminova, Alya Frontiers in Chemistry, Vol. 9 https://doi.org/10.3389/fchem.2021.619052	journal	March 2021
NbB₁₂⁻: a new member of half-sandwich type doped boron clusters with high stability Ren, Mengxue; Jin, Siyu; Wei, Donghe Physical Chemistry Chemical Physics, Vol. 21, Issue 39 https://doi.org/10.1039/c9cp03496j	journal	January 2019
All-boron planar ferromagnetic structures: from clusters to monolayers He, Chang-Chun; Xu, Shao-Gang; Zhao, Yu-Jun Nanoscale, Vol. 13, Issue 21 https://doi.org/10.1039/d1nr00981h	journal	January 2021
Icosahedral boron clusters: a perfect tool for the enhancement of polymer features Núñez, R.; Romero, I.; Teixidor, F. Chemical Society Reviews, Vol. 45, Issue 19 https://doi.org/10.1039/c6cs00159a	journal	January 2016
Re©B ₈ ^– and Re©B ₉ ^– : New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family Chen, Teng-Teng; Li, Wan-Lu; Bai, Hui The Journal of Physical Chemistry A, Vol. 123, Issue 25 https://doi.org/10.1021/acs.jpca.9b03942	journal	June 2019
Two-Dimensional Semiconducting Boron Monolayers Xu, Shao-Gang; Li, Xiao-Tian; Zhao, Yu-Jun Journal of the American Chemical Society, Vol. 139, Issue 48 https://doi.org/10.1021/jacs.7b08680	journal	November 2017
Electron Propagator Theory Corzo, Héctor H.; Ortiz, J. Vince Advances in Quantum Chemistry https://doi.org/10.1016/bs.aiq.2016.05.001	book	July 2016
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space Krylov, Anna I. Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093602	journal	May 2008
Structural effects of alkali-metals on the B₁₂ skeleton Hernández-Juárez, Gerardo; Ravell, Estefanía; Arcudia, Jessica Physical Chemistry Chemical Physics, Vol. 22, Issue 30 https://doi.org/10.1039/d0cp02750b	journal	January 2020
Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes Wang, Lai-Sheng International Reviews in Physical Chemistry, Vol. 35, Issue 1 https://doi.org/10.1080/0144235x.2016.1147816	journal	January 2016
The structure analysis of β-rhombohedral boron Hoard, J. L.; Sullenger, D. B.; Kennard, C. H. L. Journal of Solid State Chemistry, Vol. 1, Issue 2 https://doi.org/10.1016/0022-4596(70)90022-8	journal	January 1970
Hydrogen storage capability of cagelike Li₃B₁₂ clusters Du, Jiguang; Sun, Xiyuan; Jiang, Gang Journal of Applied Physics, Vol. 127, Issue 5 https://doi.org/10.1063/1.5138656	journal	February 2020
Superatomic nature of metal encapsulated dodecahedrane: The case of M@ C ₂₀ H ₂₀ (M = Li, Na, Mg ⁺ ) Ariyarathna, Isuru R. International Journal of Quantum Chemistry, Vol. 121, Issue 20 https://doi.org/10.1002/qua.26774	journal	July 2021
Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures Buelna-García, Carlos Emiliano; Robles-Chaparro, Eduardo; Parra-Arellano, Tristan Molecules, Vol. 26, Issue 13 https://doi.org/10.3390/molecules26133953	journal	June 2021
Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be6B11− Fluxional Cluster Buelna-Garcia, Carlos Emiliano; Cabellos, José Luis; Quiroz-Castillo, Jesus Manuel Materials, Vol. 14, Issue 1 https://doi.org/10.3390/ma14010112	journal	December 2020
Icosahedral boron clusters as modifying entities for biomolecules Goszczyński, Tomasz M.; Fink, Krzysztof; Boratyński, Janusz Expert Opinion on Biological Therapy, Vol. 18, Issue sup1 https://doi.org/10.1080/14712598.2018.1473369	journal	May 2018
Boron-based Be₂B₅^+/0/− alloy clusters: inverse sandwiches with pentagonal boron ring and reduction-induced structural transformation to molecular wheel structure Han, Li-Hua; Wang, Ying-Jin; Zhai, Hua-Jin New Journal of Chemistry, Vol. 45, Issue 10 https://doi.org/10.1039/d0nj05961g	journal	January 2021
Superhard Semiconducting Optically Transparent High Pressure Phase of Boron Zarechnaya, E. Yu.; Dubrovinsky, L.; Dubrovinskaia, N. Physical Review Letters, Vol. 102, Issue 18 https://doi.org/10.1103/physrevlett.102.185501	journal	May 2009
Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlB _n and Their Anions Jin, Siyu; Chen, Bole; Kuang, Xiaoyu The Journal of Physical Chemistry C, Vol. 123, Issue 10 https://doi.org/10.1021/acs.jpcc.9b00291	journal	February 2019
Lithium doped tubular structure in LiB₂₀ and LiB₂₀⁻: a viable global minimum Liang, Wei-yan; Das, Anita; Dong, Xue Physical Chemistry Chemical Physics, Vol. 20, Issue 23 https://doi.org/10.1039/c8cp01376d	journal	January 2018
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Prascher, Brian P.; Woon, David E.; Peterson, Kirk A. Theoretical Chemistry Accounts, Vol. 128, Issue 1 https://doi.org/10.1007/s00214-010-0764-0	journal	May 2010
Aromatic Metal-Centered Monocyclic Boron Rings: Co©B8− and Ru©B9− Romanescu, Constantin; Galeev, Timur R.; Li, Wei-Li Angewandte Chemie International Edition, Vol. 50, Issue 40 https://doi.org/10.1002/anie.201104166	journal	August 2011
Aufbau Rules for Solvated Electron Precursors: Be(NH ₃ ) ₄ ^0,± Complexes and Beyond Ariyarathna, Isuru R.; Khan, Shahriar N.; Pawłowski, Filip The Journal of Physical Chemistry Letters, Vol. 9, Issue 1 https://doi.org/10.1021/acs.jpclett.7b03000	journal	December 2017
Li₂B₂₄: the simplest combination for a three-ring boron tube Dong, Xue; Jalife, Said; Vásquez-Espinal, Alejandro Nanoscale, Vol. 11, Issue 5 https://doi.org/10.1039/c8nr09173k	journal	January 2019
Two-dimensional boron: structures, properties and applications Zhang, Zhuhua; Penev, Evgeni S.; Yakobson, Boris I. Chemical Society Reviews, Vol. 46, Issue 22 https://doi.org/10.1039/c7cs00261k	journal	January 2017
Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A. Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar400310g	journal	February 2014
Tuning structural preference of negatively charged B16 by ionically or covalently interacting with alkali and coinage metals Dong, Xue; Chen, Chen; Cui, Zhong-hua Chemical Physics, Vol. 550 https://doi.org/10.1016/j.chemphys.2021.111315	journal	October 2021
Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes Kiran, B.; Bulusu, S.; Zhai, H. -J. Proceedings of the National Academy of Sciences, Vol. 102, Issue 4 https://doi.org/10.1073/pnas.0408132102	journal	January 2005
Hydrocarbon analogues of boron clusters — planarity, aromaticity and antiaromaticity Zhai, Hua-Jin; Kiran, Boggavarapu; Li, Jun Nature Materials, Vol. 2, Issue 12 https://doi.org/10.1038/nmat1012	journal	November 2003
Probing the structures of neutral boron clusters using infrared/vacuum ultraviolet two color ionization: B₁₁, B₁₆, and B₁₇ Romanescu, Constantin; Harding, Dan J.; Fielicke, André The Journal of Chemical Physics, Vol. 137, Issue 1 https://doi.org/10.1063/1.4732308	journal	July 2012
Systematic ab initio investigation of bare boron clusters:mDetermination of the geometryand electronic structures of B n (n=2–14) Boustani, Ihsan Physical Review B, Vol. 55, Issue 24 https://doi.org/10.1103/physrevb.55.16426	journal	June 1997
Observation of an all-boron fullerene Zhai, Hua-Jin; Zhao, Ya-Fan; Li, Wei-Li Nature Chemistry, Vol. 6, Issue 8 https://doi.org/10.1038/nchem.1999	journal	July 2014

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