scholarly journals The Studies on Structure and Stability of CaBn Clusters

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1011 ◽  
Author(s):  
Peilin Han ◽  
Fengli Chai ◽  
Bolin Qiao ◽  
Chunhui Liu
Keyword(s):  
Relative Stability ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Energy Difference ◽  
Alkaline Earth Metal ◽  
Metal Boride ◽  
Fragmentation Energy ◽  
Average Binding Energy ◽  
Order Energy ◽  
Stable Structures

Calcium-boron systems have excellent properties of hardness, strength, and chemical stability, and we studied a series of CaBn clusters to investigate their structures and relative stability. The results showed the most stable structures of CaBn clusters are not planar. The B atoms tend to get together and form the planar ring to stabilize the structure, and the Ca atoms are coordinated to the periphery of the formations. The average binding energy (Eb), fragmentation energy (EF), second-order energy difference (Δ2E), adiabatic detachment energy (ADE), and adiabatic electron affinity (AEA) of the CaBn clusters were calculated to investigate the relative stability and the ability of removing or obtaining an electron. As shown by the results, EF and Δ2E values had obvious odd-even alteration as n increased, which indicated that the formations CaB4, CaB6, and CaB8 were more stable. The ADE values for CaBn clusters with even values of n were higher than those with odd values of n, which indicated CaBn clusters with even values of n had difficultly removing an electron. The AEA values of CaB3 and CaB7 were larger than the others, which meant CaB3 and CaB7 easily obtained an electron. These results provide a useful reference for understanding the formation mechanism and stability of the alkaline earth metal boride as well as guidance for synthesizing the CaBn clusters.

scholarly journals DFT study on the structure and stability of Al13Bn±m clusters

2017 ◽  
Vol 82 (2) ◽  
pp. 163-174 ◽  
Author(s):  
Jun-Zai Yu ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Binding Energy ◽  
Energy Difference ◽  
High Symmetry ◽  
Fragmentation Energy ◽  
Average Binding Energy ◽  
Charged Species ◽  
Order Energy ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Stable Structures

Al13Bn ?m clusters were studied by the DFT-UB3LYP/6-311+G(d) method. The variations of structural and electronic properties with the changes of n and m were probed. For the Al13Bn ?m clusters, the geometry of their stable structures have a high symmetry when n ? 2, such as Al13B (C2v), Al13B+ (C2v) and Al13B2 + (D4h). The differences of the Al?B bond lengths between the most stable Al13Bn ?m clusters are within 0.066 ?, and the energy differences between the isomers (?E) are within 1.000 eV for most clusters. The stability sequence of the clusters could be influenced by charges. Most of the lowest- -energy structures of Al13Bn ?m clusters contain the B2 moiety when n ? 3. Overall, the average binding energy of neutral clusters is larger than that of the corresponding anionic clusters, but smaller than that of the cationic clusters. The neutral clusters possess higher stability when n = 3 and 5, while Al13B3 + and Al13B5 + clusters are less stable than their neighbors are. Both the fragmentation energy and second order energy difference indicate that some clusters are more stable than their corresponding differently charged species of the same size.

Impact of Alkaline Earth Metal Doping on the Stability of Perovskite Solar Cells

2019 ◽  
Author(s):  
Nga Phung ◽  
Hans Köbler ◽  
Diego Di Girolamo ◽  
Thi Tuyen Ngo ◽  
Gabrielle Sousa e Silva ◽  
...  
Keyword(s):  
Solar Cells ◽  
Alkaline Earth ◽  
Perovskite Solar Cells ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Metal Doping ◽  
The Stability

Stable alkaline earth metal-ammonia-anion radical complexes and their thermodynamic stabilities

1985 ◽  
Vol 89 (1) ◽  
pp. 175-177 ◽  
Author(s):  
Gerald R. Stevenson ◽  
Laurel E. Schock ◽  
Rosario Concepcion ◽  
Richard A. Peterson
Keyword(s):  
Anion Radical ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal

A Utilization of Choline Chloride-Based Deep Eutectic Solvent Integrated with Alkaline Earth Metal Hexahydrate in the Pretreatment of Oil Palm Fronds

2021 ◽  
Vol 60 (5) ◽  
pp. 2011-2026
Author(s):  
Eng Kein New ◽  
Ta Yeong Wu ◽  
Khai Shing Voon ◽  
Alessandra Procentese ◽  
Katrina Pui Yee Shak ◽  
...  
Keyword(s):  
Oil Palm ◽  
Alkaline Earth ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Oil Palm Fronds ◽  
Palm Fronds

Basicities of alumina-supported alkaline earth metal oxides

1998 ◽  
Vol 65 (1) ◽  
pp. 83-86 ◽  
Author(s):  
Yu-Wen Chen ◽  
Hsueh-Ying Chen ◽  
Wen-Fa Lin
Keyword(s):  
Metal Oxides ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides

Strategies of In Situ Generated Magnesium Catalysis in Asymmetric Reactions

Synlett ◽  
2021 ◽  
Author(s):  
Dongxu Yang ◽  
Linqing Wang
Keyword(s):  
Asymmetric Synthesis ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Asymmetric Reactions ◽  
Chiral Ligands ◽  
Alkaline Earth Metal ◽  
Enantioselective Reactions ◽  
Earth's Crust

AbstractMagnesium (Mg) is a cheap, non-toxic, and recyclable alkaline earth metal that constitutes about 2% weight in the Earth’s crust. The use of magnesium catalysts to forge chiral moieties in molecules is highly attractive. Based on our work in recent years, we describe the current progress in the development of in situ generated magnesium catalysts and their application in asymmetric synthesis. In this perspective, a critically concise classification of in situ generated magnesium catalytic modes, with relevant examples, is presented, and representative mechanisms of each category are discussed. Building on the established diverse strategies, one can foresee that more innovative and structurally creative magnesium catalysts that are generated in situ will be developed to overcome more formidable challenges of catalytic enantioselective reactions.1 Introduction2 Magnesium Catalysts Generated in Situ from Chiral Ligands Containing Dual Reactive Hydrogens3 Magnesium Catalysts Generated in Situ from Monoanionic Chiral Ligands4 Bimetallic and Polymetallic Magnesium Catalysts Assembled in Situ5 Summary and Outlook

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