A mixed radial, angular, three-body distribution function as a tool for local structure characterization: Application to single-component structures

2020 ◽  
Vol 152 (19) ◽  
pp. 194502
Author(s):  
Sergey V. Sukhomlinov ◽  
Martin H. Müser
Keyword(s):  
Distribution Function ◽  
Local Structure ◽  
Single Component ◽  
Structure Characterization ◽  
Body Distribution ◽  
Three Body

Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

2020 ◽  
Author(s):  
Adam Sapnik ◽  
Duncan Johnstone ◽  
Sean M. Collins ◽  
Giorgio Divitini ◽  
Alice Bumstead ◽  
...  
Keyword(s):  
Distribution Function ◽  
Ball Milling ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Defect Engineering ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Defect engineering is a powerful tool that can be used to tailor the properties of metal–organic frameworks (MOFs). Here, we incorporate defects through ball milling to systematically vary the porosity of the giant pore MOF, MIL-100 (Fe). We show that milling leads to the breaking of metal–linker bonds, generating more coordinatively unsaturated metal sites, and ultimately causes amorphisation. Pair distribution function analysis shows the hierarchical local structure is partially</p><p>retained, even in the amorphised material. We find that the solvent toluene stabilises the MIL-100 (Fe) framework against collapse and leads to a substantial rentention of porosity over the non-stabilised material.</p>

Local Structure Characterization in Nanomaterials using Aberration Corrected STEM

2007 ◽  
Vol 13 (S02) ◽  
Author(s):  
K van Benthem ◽  
S-H Oh ◽  
M Oxley ◽  
S Rashkeev ◽  
A Marinopoulos ◽  
...  
Keyword(s):  
Local Structure ◽  
Structure Characterization ◽  
Aberration Corrected Stem ◽  
Aberration Corrected

scholarly journals Structure and Dynamics of Zr4+ in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

2015 ◽  
Vol 15 (2) ◽  
pp. 155-162 ◽  
Author(s):  
Suwardi Suwardi ◽  
Harno Dwi Pranowo ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Distribution Function ◽  
Pair Potential ◽  
Structural Data ◽  
Angular Distribution Function ◽  
Dilute Aqueous Solution ◽  
Dynamical Properties ◽  
Experimental Values ◽  
Three Body

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.

Evidence for a Universal Relationship Between Magnetization and Changes in the Local Structure

2003 ◽  
Vol 17 (18n20) ◽  
pp. 3726-3728 ◽  
Author(s):  
L. Downward ◽  
F. Bridges ◽  
D. Cao ◽  
J. Neumeier ◽  
L. Zhou
Keyword(s):  
Magnetic Field ◽  
Distribution Function ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Colossal Magnetoresistance ◽  
X Ray ◽  
Polaron State ◽  
Universal Relationship ◽  
High Fields ◽  
X Ray Absorption

X-ray Absorption Fine Structure (XAFS) measurements of the colossal magnetoresistance (CMR) sample La 0.79 Ca 0.21 MnO 3 at high fields indicate a decrease in the width parameter of the pair distribution function, σ, as the applied magnetic field is increased for T near Tc. The change in σ2 from the disordered polaron state varies approximately exponentially with magnetization irrespective of whether the sample magnetization was achieved through a change in temperature or the application of an external magnetic field. This suggests a more universal relationship between local structure and the sample magnetization than was previously indicated.

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