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The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln 0/−/+ (n = 1–5)
Wen,Limei1,2; Li,Guoliang1; Yang,Li Ming2; Pan,Hui3; Ganz,Eric4
2020-09-01
Source PublicationMaterials Today Communications
Volume24
AbstractThe geometry structures, electronic properties, and chemical bonding of neutral, anionic and cationic alloy BAl (n = 1–5) clusters series were systematically studied by using density functional theory at the B3LYP/6-311+G(d) level of theory for geometry optimization and using coupled cluster single point energy calculations at the CCSD(T)/6-311+G(2df)//B3LYP/6-311+G(d) level of theory. Comprehensive structure search and calculations demonstrate that the Al atoms tend to occupy the periphery sites of all alloy clusters, and the lowest–energy structures prefer low spin states (singlet or doublet). For small alloy cluster with total number of atoms ≤6, the clusters display the rare Anti-Van't Hoff/Le Bel motifs planar tetracoordinate boron (ptB) and planar pentacoordinate boron (ppB), whereas, for total number of atoms ≥7, it shows 3D configuration. To evaluate the stabilities and electronic properties of the global minimum isomers of each stoichiometry at different charge states, the binding energy, fragmentation energy, second–order difference of the total energy, HOMO–LUMO gap, ionization potential, and electron affinity have been evaluated. We find that for anionic and cationic alloy BAl (n = 1–5) clusters, the odd–n systems are more stable than the even–n ones. AdNDP analyses of the chemical bonding of the global minimum structures indicate that the classical 2c–2e bonds and multicenter nc–2e (n = 3–9) delocalized bonds are responsible for the stability of boron–aluminum mixed alloy clusters.
KeywordAdNDP analysis Boron–aluminum binary alloy clusters CCSD(T) Chemical bonding Density functional theory (DFT)
DOI10.1016/j.mtcomm.2020.100914
URLView the original
Language英语
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Cited Times [WOS]:3   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorLi,Guoliang
Affiliation1.Key Laboratory of Theoretical Chemistry of the Environment,Ministry of Education,Center for Computational Quantum Chemistry,School of Chemistry,South China Normal University,Guangzhou,510006,China
2.Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica,Key Laboratory of Material Chemistry for Energy Conversion and Storage,Ministry of Education,Hubei Key Laboratory of Materials Chemistry and Service Failure,School of Chemistry and Chemical Engineering,Huazhong University of Science and Technology,Wuhan,430074,China
3.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao SAR,China
4.School of Physics and Astronomy,University of Minnesota,Minneapolis,116 Church St. SE,55455,United States
Recommended Citation
GB/T 7714
Wen,Limei,Li,Guoliang,Yang,Li Ming,et al. The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln 0/−/+ (n = 1–5)[J]. Materials Today Communications,2020,24.
APA Wen,Limei,Li,Guoliang,Yang,Li Ming,Pan,Hui,&Ganz,Eric.(2020).The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln 0/−/+ (n = 1–5).Materials Today Communications,24.
MLA Wen,Limei,et al."The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln 0/−/+ (n = 1–5)".Materials Today Communications 24(2020).
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