Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory

2019 ◽  
Vol 10 (4) ◽  
pp. 799-805 ◽  
Author(s):  
Jie J. Bao ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkaline Earth ◽  
Weak Interactions ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
Pair Density

A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)

2017 ◽  
Vol 5 (32) ◽  
pp. 8112-8127 ◽  
Author(s):  
Rafique Muhammad ◽  
Yong Shuai ◽  
He-Ping Tan
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Boron Nitride ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Functional Theory

This paper presents first-principles density functional theory (DFT) calculations for the structural, electronic, magnetic and optical properties of monolayer boron nitride (BN) doped with different alkaline earth metal (AEM) atoms.

Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 2305-2317 ◽  
Author(s):  
Fereshte Shahangi ◽  
Alireza Najafi Chermahini ◽  
Hossein Farrokhpour ◽  
Abbas Teimouri
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Cyclic Peptides ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
Alkaline Earth Metal Ions

The interaction of alkaline earth metal cations including Be2+, Mg2+, Ca2+, Sr2+ and Ba2+ with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).

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 Structure variations within RSi2 and R 2 TSi3 silicides. Part I. Structure overview

2020 ◽  
Vol 76 (2) ◽  
pp. 177-200 ◽  
Author(s):  
M. Nentwich ◽  
M. Zschornak ◽  
M. Sonntag ◽  
R. Gumeniuk ◽  
S. Gemming ◽  
...  
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Structural Parameters ◽  
Earth Metal ◽  
Structure Type ◽  
Underlying Structure ◽  
Alkaline Earth Metal ◽  
Formula Unit ◽  
Functional Theory ◽  
Subgroup Scheme

Here, structural parameters of various structure reports on RSi2 and R 2 TSi3 compounds [where R is an alkaline earth metal, a rare earth metal (i.e. an element of the Sc group or a lathanide), or an actinide and T is a transition metal] are summarized. The parameters comprising composition, lattice parameters a and c, ratio c/a, formula unit per unit cell and structure type are tabulated. The relationships between the underlying structure types are presented within a group–subgroup scheme (Bärnighausen diagram). Additionally, unexpectedly missing compounds within the R 2 TSi3 compounds were examined with density functional theory and compounds that are promising candidates for synthesis are listed. Furthermore, a correlation was detected between the orthorhombic AlB2-like lattices of, for example, Ca2AgSi3 and the divalence of R and the monovalence of T. Finally, a potential tetragonal structure with ordered Si/T sites is proposed.

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