Subsurface cation vacancy stabilization of the magnetite (001) surface

Science ◽  
2014 ◽  
Vol 346 (6214) ◽  
pp. 1215-1218 ◽  
Author(s):  
R. Bliem ◽  
E. McDermott ◽  
P. Ferstl ◽  
M. Setvin ◽  
O. Gamba ◽  
...  
Keyword(s):  
Iron Oxides ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Material Interface ◽  
Functional Theory ◽  
Ordered Array ◽  
Low Energy Electron

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.

scholarly journals Tailoring Long-Range Superlattice Chirality in the Molecular Selfassemblies via Weak Fluorine-Mediated Interactions

2021 ◽  
Author(s):  
Mykola Telychko ◽  
Lulu Wang ◽  
Chia-Hsiu Hsu ◽  
Guangwu Li ◽  
Xinnan Peng ◽  
...  
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Chiral Recognition ◽  
Lone Pair ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Controllable Fabrication

Controllable fabrication of the enantiospecific molecular superlattices is a matter of imminent scientific and technological interest. Herein, we demonstrate that long-range superlattice chirality in molecular self-assemblies can be tailored by tuning the interplay of weak intermolecular non-covalent interactions. Different chiral recognition patterns are achieved in the two molecular self-assemblies comprised by two molecular enantiomers with identical steric conformations, derived from the hexaphenylbenzene – the smallest star-shaped polyphenylene. By means of high-resolution scanning tunneling microscopy measurements, we demonstrate that functionalization of star-shaped polyphenylene with fluorine (F) atoms leads to the formation of molecular self-assemblies with the distinct long-range chiral recognition patterns. We employed the density functional theory calculations to quantify F-mediated lone pair F ···π, C-H··· F, F···F interactions attributed to the tunable enantiospecific molecular self-organizations. Our findings underpin a viable route to tailor long-range chiral recognition patterns in supramolecular assemblies by engineering the weak non-covalent intermolecular interactions.

scholarly journals Atomic-scale study of Si-doped AlAs by cross-sectional scanning tunneling microscopy and density functional theory

2021 ◽  
Vol 104 (12) ◽  
Author(s):  
D. Tjeertes ◽  
A. Vela ◽  
T. J. F. Verstijnen ◽  
E. G. Banfi ◽  
P. J. van Veldhoven ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Scanning Tunneling Microscopy ◽  
Density Functional ◽  
Atomic Scale ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Cross Sectional ◽  
Functional Theory ◽  
Si Doped

scholarly journals Flat epitaxial quasi-1D phosphorene chains

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Wei Zhang ◽  
Hanna Enriquez ◽  
Yongfeng Tong ◽  
Andrew J. Mayne ◽  
Azzedine Bendounan ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photoemission Spectroscopy ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Precise Control ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Room Temperature Magnetism ◽  
Topological Phase Transitions

AbstractThe emergence of peculiar phenomena in 1D phosphorene chains (P chains) has been proposed in theoretical studies, notably the Stark and Seebeck effects, room temperature magnetism, and topological phase transitions. Attempts so far to fabricate P chains, using the top-down approach starting from a few layers of bulk black phosphorus, have failed to produce reliably precise control of P chains. We show that molecular beam epitaxy gives a controllable bottom-up approach to grow atomically thin, crystalline 1D flat P chains on a Ag(111) substrate. Scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory calculations reveal that the armchair-shaped chains are semiconducting with an intrinsic 1.80 ± 0.20 eV band gap. This could make these P chains an ideal material for opto-electronic devices.

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