Origin of the highly anisotropic thermal expansion of the semiconducting ZnSb and relations with its thermoelectric applications

RSC Advances ◽  
2015 ◽  
Vol 5 (106) ◽  
pp. 87118-87131 ◽  
Author(s):  
P. Hermet ◽  
M. M. Koza ◽  
C. Ritter ◽  
C. Reibel ◽  
R. Viennois
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Anisotropic Thermal Expansion

This article is devoted to the thermal expansion of ZnSb combining experiments (neutron and X-ray) and calculations based on density functional theory.

Thermal expansion of mullite-type Bi2Al4O9: A study by X-ray diffraction, vibrational spectroscopy and density functional theory

2015 ◽  
Vol 229 ◽  
pp. 87-96 ◽  
Author(s):  
M. Mangir Murshed ◽  
Cecilia B. Mendive ◽  
Mariano Curti ◽  
Malik Šehović ◽  
Alexandra Friedrich ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

On the exfoliation and anisotropic thermal expansion of black phosphorus

2018 ◽  
Vol 54 (70) ◽  
pp. 9793-9796 ◽  
Author(s):  
Giuseppe Sansone ◽  
Antti J. Karttunen ◽  
Denis Usvyat ◽  
Martin Schütz ◽  
Jan Gerit Brandenburg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Functional Theory ◽  
Anisotropic Thermal Expansion

Strong anisotropic thermal expansion of solid black phosphorus is predicted by means of accurate dispersion-corrected density functional theory calculations.

Highly Electron-Deficient Pyridinium-Nitrones for Rapid and Tunable Inverse-Electron-Demand Strain-Promoted Alkyne-Nitrone Cycloaddition to Bicyclo[6.1.0]nonyne

2019 ◽  
Author(s):  
Praveen Gunawardene ◽  
Wilson Luo ◽  
Alexander M. Polgar ◽  
John F. Corrigan ◽  
Mark Workentin
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Inverse Electron Demand ◽  
X Ray Crystallography ◽  
Electron Demand

<div> <div> <p>Highly accelerated inverse-electron-demand strain-promoted alkyne-nitrone cycloaddition (IED SPANC) between a sta- ble cyclooctyne (bicyclo[6.1.0]nonyne (BCN)) and nitrones delocalized into a Cα-pyridinium functionality is reported, with the most electron-deficient “pyridinium-nitrone” displaying among the most rapid cycloadditions to BCN that is currently reported. Density functional theory (DFT) and X-ray crystallography are explored to rationalize the effects of N- and Cα-substituent modifications at the nitrone on IED SPANC reaction kinetics and the overall rapid reactivity of pyridinium-delocalized nitrones.</p> </div> </div>

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

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