Structural Insights into the Dual-Phase Emission Mechanism of Naphthalene Derivatives with Scanning Tunneling Microscopy, X-ray Diffraction, and Density Functional Theory Calculations

Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics, and drug delivery. The surface or material interface can be performance-limiting in these applications, so it is vital to determine accurate atomic-scale structures for iron oxides and understand why they form. Using a combination of quantitative low-energy electron diffraction, scanning tunneling microscopy, and density functional theory calculations, we show that an ordered array of subsurface iron vacancies and interstitials underlies the well-known (2×2)R45° reconstruction of Fe3O4(001). This hitherto unobserved stabilization mechanism occurs because the iron oxides prefer to redistribute cations in the lattice in response to oxidizing or reducing environments. Many other metal oxides also achieve stoichiometry variation in this way, so such surface structures are likely commonplace.

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Effect of the formation of silver nano‐binuclear complex on the refinement of cytotoxic and antibacterial potency of coumarin Schiff base: Spectroscopy, thermal, X‐ray diffraction analyses and density functional theory calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.4968 ◽

2019 ◽

Vol 33 (7) ◽

Author(s):

Aida L. El‐Ansary ◽

Hussein Moustafa ◽

Nora S. Abdel‐Kader ◽

Aya M. Farghaly

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Binuclear Complex ◽

Density Functional ◽

Density Functional Theory Calculations ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray

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A high-pressure study of HfC and nano-crystalline TiC by X-ray diffraction and density functional theory calculations

Modern Physics Letters B ◽

10.1142/s0217984920503935 ◽

2020 ◽

Vol 34 (34) ◽

pp. 2050393

Author(s):

Lun Xiong ◽

Bin Li ◽

Bi Liang ◽

Jinxia Zhu ◽

Hong Yi ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Bulk Modulus ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Xrd Analysis ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Nano Crystalline

The equation of state (EOS) of HfC and nanosized TiC at high pressure has been studied by means of synchrotron radiation X-ray diffraction (XRD) in a diamond anvil cell (DAC) at ambient temperature, and density functional theory (DFT) calculations. XRD analysis showed that the cubic structure of HfC and nanosized TiC maintained to the maximum pressures. The XRD data yield a bulk modulus [Formula: see text] GPa with [Formula: see text] of HfC. In addition, the bulk modulus of nanosized TiC derived from XRD data is [Formula: see text] GPa with [Formula: see text].

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Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

Chemistry of Materials ◽

10.1021/acs.chemmater.7b00096 ◽

2017 ◽

Vol 29 (5) ◽

pp. 2364-2373 ◽

Cited By ~ 26

Author(s):

Qing Zhang ◽

Alexander B. Brady ◽

Christopher J. Pelliccione ◽

David C. Bock ◽

Andrea M. Bruck ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structural Evolution ◽

Density Functional Theory Calculations ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray

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Experimental and theoretical charge density distribution in Pigment Yellow 101

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04302b ◽

2015 ◽

Vol 17 (6) ◽

pp. 4677-4686 ◽

Cited By ~ 10

Author(s):

Jonathan J. Du ◽

Linda Váradi ◽

Jinlong Tan ◽

Yiliang Zhao ◽

Paul W. Groundwater ◽

...

Keyword(s):

Density Functional Theory ◽

Density Distribution ◽

Charge Density ◽

Density Functional ◽

Density Functional Theory Calculations ◽

X Ray Diffraction ◽

Charge Density Distribution ◽

Functional Theory ◽

X Ray ◽

Multipole Refinement

The charge density distribution in 2,2′-dihydroxy-1,1′-naphthalazine (Pigment Yellow 101; P.Y.101) has been determined using high-resolution X-ray diffraction and multipole refinement, along with density functional theory calculations.

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