Modulation of the work function of fullerenes C60 and C70 by alkaline earth metal adsorption: A theoretical study

2014 ◽  
Vol 32 (1) ◽  
pp. 010601
Author(s):  
Yue-Qiang Sun ◽  
Shun-Fu Xu ◽  
Wei-Hui Liu ◽  
Zeng-Sheng Li ◽  
Xin-Qing Zheng ◽  
...  
Keyword(s):  
Work Function ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Metal Adsorption ◽  
Alkaline Earth Metal ◽  
Fullerenes C60 And C70

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

scholarly journals Влияние орбитального упорядочения на спектры магнитного резонанса в зарядово-упорядоченных и фрустрированных манганитах

2019 ◽  
Vol 61 (5) ◽  
pp. 841
Author(s):  
Л.Э. Гончарь
Keyword(s):  
Metal Ion ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Exchange Interactions ◽  
Alkaline Earth Metal ◽  
Antiferromagnetic Resonance ◽  
Rare Earth Ion ◽  
Magnetic Structures ◽  
Low Dimensional

A theoretical study of the interrelation of the crystal structure, charge, orbital, and magnetic subsystems in R1–xAxMnO3 charge-ordered manganites has been carried out (where R3+ is the rare earth ion, A2+ is the alkaline earth metal ion, x = 0.5, 2/3). The model of orbital-dependent exchange interactions and single-ion anisotropy is used. The presence of quasi-low-dimensional magnetic structures is exhibited. The spin waves spectra and antiferromagnetic resonance spectra are calculated.

scholarly journals Theoretical study on the binding selectivity of 18-membered azacrown ethers with alkaline earth metal species

2018 ◽  
Vol 1 (1) ◽  
pp. 17
Author(s):  
Saprini Hamdiani ◽  
Lalu Rudyat Telly Savalas ◽  
Agus Abhi Purwoko ◽  
Saprizal Hadisaputra
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Metal Species ◽  
Stable Complex ◽  
Alkaline Earth Metal ◽  
Interaction Energies ◽  
Binding Selectivity ◽  
Azacrown Ethers

The binding selectivity of 18-membered azacrown ethers (monoaza- N1, diaza- N2, triaza- N3, tetraaza- N4, pentaaza- N5, and hexaaza-18-crown-6 N6) with Ca2+, Sr2+, Ba2+ have been studied by density functional theory (DFT) calculations. The complex binding selectivity was analyzed in term of interaction energies, thermodynamic properties, second order interaction energies, and charge transfer effects. The geometrical study shows that Ca2+ and azacrown complexes acquire envelope like structure, leading to shorter bond lengths. As a result, these complex systems have the highest interaction energies. Theoretical study also showed that N6 complex with alkaline earth metal ion were shown to be more stable complex than those ligand with lower nitrogen number. The interaction energy order is N0 < N1 < N2 < N3 < N4 < N5 < N6. This trend shows that the presence of more nitrogen on the crown ether cavity increases the interaction energies by approx. 7.3 % in going from N0 to N6. It is clearly showed that the contribution of the number of nitrogen play a dominant role in the binding selectivity of these systems.  

Theoretical study of the C–F bond activation in methyl fluoride by alkaline-earth metal monocations

2010 ◽  
Vol 128 (4-6) ◽  
pp. 609-618 ◽  
Author(s):  
Adrián Varela-Álvarez ◽  
José Ángel Sordo ◽  
Pilar Redondo ◽  
Antonio Largo ◽  
Carmen Barrientos ◽  
...  
Keyword(s):  
Alkaline Earth ◽  
Bond Activation ◽  
Theoretical Study ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Methyl Fluoride
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