Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures

Using hybrid density functional theory and a relatively large basis set, the lowest energy equilibrium structure, vibrational spectrum, and natural orbital analysis were obtained for magnesium diboride clusters [(MgB2)x for x=1,2, and 3]. For comparison, boron clusters [Bx for x=2,4, and 6] were also considered. The MgB2 and (MgB2)2 showed equilibrium structures with the boron atoms in arrangements similar to what was obtained for pure boron atoms, whereas, for (MgB2)3 a different arrangement of boron was obtained. From the population analysis, large electron density in the boron atoms forming the clusters was observed.

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The Molecular Structures and Conformational Preferences of Bis(dimethylstibyl)-Sulfane and -Tellurane, E(SbMe2)2, E = S or Te, Me = CH3, by Density Functional Theory Calculations and Gas Electron Diffraction

Zeitschrift für Naturforschung B ◽

10.1515/znb-1998-0319 ◽

1998 ◽

Vol 53 (3) ◽

pp. 381-385 ◽

Cited By ~ 9

Author(s):

Arne Haaland ◽

Dimitry J. Shorokhov ◽

Hans Vidar Volden ◽

Hans Joachim Breunig ◽

Michael Denker ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Equilibrium Structure ◽

Molecular Structures ◽

Electron Diffraction Data ◽

Functional Theory ◽

Anti Conformer ◽

Equilibrium Structures

Density functional theory calculations on E(SbMe2)2, E = S or Te, Me = CH3, indicate that the equilibrium structures are syn-syn or near syn-syn conformers with overall C2v or C2 symmetry. The calculations further indicate the existence of syn-anti conformers about 4 kJ mol-1 (E = S) or 1 kJ m ol-1 (E = Te) above the equilibrium structure. G as electron diffraction data show that both conform ers are present in gaseous S(SbMe2)2, while the presence of the syn-anti conformer in gaseous Te(SbMe2)2 is uncertain. The Sb - S and Sb - Te bond distances are 241.4(4) and 278.1(3) pm, respectively, the valence angles of the synsyn conformers are <SbSSb = 9 8.7(5)° and <SbTeSb = 91(2)°.

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Prediction of the Equilibrium Structures and Photomagnetic Properties of the Prussian Blue Analogue RbMn[Fe(CN)6] by Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp800210j ◽

2008 ◽

Vol 112 (25) ◽

pp. 5742-5748 ◽

Cited By ~ 13

Author(s):

Javier Luzon ◽

Miguel Castro ◽

Esther J. M. Vertelman ◽

Régis Y. N. Gengler ◽

Petra J. van Koningsbruggen ◽

...

Keyword(s):

Density Functional Theory ◽

Prussian Blue ◽

Density Functional ◽

Functional Theory ◽

Prussian Blue Analogue ◽

Equilibrium Structures

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Structures and bonding of auropolyboroenes [Au2(B4)xB3]−, [Au2(B4)xB2]2− and [Au2(B4)xB]+ (x = 2, 3): comparison with dihydride polyboroenes

RSC Advances ◽

10.1039/c5ra15940g ◽

2015 ◽

Vol 5 (107) ◽

pp. 87855-87863 ◽

Cited By ~ 1

Author(s):

Peng Shao ◽

Li-Ping Ding ◽

Cheng Lu ◽

Jiang-Tao Cai ◽

Bo Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Equilibrium Structures

Equilibrium structures of auropolyboroenes [Au2(B4)xB3]−, [Au2(B4)xB2]2− and [Au2(B4)xB]+ (x = 2, 3) are obtained from density functional theory-based calculations.

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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