scholarly journals Crystal and Electronic Facet Analysis of Ultrafine Ni2P Particles by Solid-State NMR Nanocrystallography

2020 ◽  
Author(s):  
Wassilios Papawassiliou ◽  
José P. Carvalho ◽  
Nikolaos Panopoulos ◽  
Yasser Alwahedi ◽  
Vijay Kumar Shankarayya Wadi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Atomic Scale ◽  
Crystal Nucleation ◽  
Crystal Facet ◽  
Functional Theory ◽  
Colloidal Chemistry ◽  
Facet Analysis ◽  
Knight Shifts

Structural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facet and its corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing <sup>31</sup>P solid-state nuclear magnetic resonance (ssNMR) aided by advanced density functional theory (DFT) calculations to obtain and assign the Knight shifts, we succeeded in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni<sub>2</sub>P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

scholarly journals Crystal and Electronic Facet Analysis of Ultrafine Ni2P Particles by Solid-State NMR Nanocrystallography

2020 ◽  
Author(s):  
Wassilios Papawassiliou ◽  
José P. Carvalho ◽  
Nikolaos Panopoulos ◽  
Yasser Alwahedi ◽  
Vijay Kumar Shankarayya Wadi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Atomic Scale ◽  
Crystal Nucleation ◽  
Crystal Facet ◽  
Functional Theory ◽  
Colloidal Chemistry ◽  
Facet Analysis ◽  
Knight Shifts

Structural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facet and its corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing <sup>31</sup>P solid-state nuclear magnetic resonance (ssNMR) aided by advanced density functional theory (DFT) calculations to obtain and assign the Knight shifts, we succeeded in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni<sub>2</sub>P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

scholarly journals Crystal and electronic facet analysis of ultrafine Ni2P particles by solid-state NMR nanocrystallography

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Wassilios Papawassiliou ◽  
José P. Carvalho ◽  
Nikolaos Panopoulos ◽  
Yasser Al Wahedi ◽  
Vijay Kumar Shankarayya Wadi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Crystal Nucleation ◽  
Functional Theory ◽  
Colloidal Chemistry ◽  
Facet Analysis ◽  
Knight Shifts

AbstractStructural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facets and their corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing 31P solid-state nuclear magnetic resonance aided by advanced density functional theory calculations to obtain and assign the Knight shifts, we succeed in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni2P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

2012 ◽  
Vol 113 (2) ◽  
pp. 1063-1096 ◽  
Author(s):  
Xiao-Dong Wen ◽  
Richard L. Martin ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Functional Theory ◽  
Actinide Oxides

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
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.

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

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Spectroscopic, X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 926
Author(s):  
Malose J. Mphahlele ◽  
Eugene E. Onwu ◽  
Marole M. Maluleka
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Tetrahedral Geometry ◽  
Hindered Rotation ◽  
Hydrogen Bond Acceptor ◽  
Functional Theory ◽  
Vis Spectroscopy ◽  
Hydrogen Bonded

The conformations of the title compounds were determined in solution (NMR and UV-Vis spectroscopy) and in the solid state (FT-IR and XRD), complemented with density functional theory (DFT) in the gas phase. The nonequivalence of the amide protons of these compounds due to the hindered rotation of the C(O)–NH2 single bond resulted in two distinct resonances of different chemical shift values in the aromatic region of their 1H-NMR spectra. Intramolecular hydrogen bonding interactions between the carbonyl oxygen and the sulfonamide hydrogen atom were observed in the solution phase and solid state. XRD confirmed the ability of the amide moiety of this class of compounds to function as a hydrogen bond acceptor to form a six-membered hydrogen bonded ring and a donor simultaneously to form intermolecular hydrogen bonded complexes of the type N–H···O=S. The distorted tetrahedral geometry of the sulfur atom resulted in a deviation of the sulfonamide moiety from co-planarity of the anthranilamide scaffold, and this geometry enabled oxygen atoms to form hydrogen bonds in higher dimensions.

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