Electronic structure of Si(110)-(16×2) studied by scanning tunneling spectroscopy and density functional theory

2011 ◽  
Vol 84 (11) ◽  
Author(s):  
Martin Setvín ◽  
Veronika Brázdová ◽  
David R. Bowler ◽  
Kota Tomatsu ◽  
Kan Nakatsuji ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Scanning Tunneling Spectroscopy ◽  
Tunneling Spectroscopy ◽  
Scanning Tunneling ◽  
Functional Theory

scholarly journals Two-dimensional delocalized states in organometallic bis-acetylide networks on Ag(111)

Nanoscale ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 3769-3776 ◽  
Author(s):  
Zechao Yang ◽  
Julian Gebhardt ◽  
Tobias A. Schaub ◽  
Tim Sander ◽  
Jörg Schönamsgruber ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic State ◽  
Density Functional ◽  
Scanning Tunneling Spectroscopy ◽  
Tunneling Spectroscopy ◽  
Scanning Tunneling ◽  
Two Dimensional ◽  
Functional Theory

Scanning tunneling spectroscopy and density-functional theory reveal an unoccupied electronic state that is delocalized along the entire organometallic Ag-bis-acetylide network.

scholarly journals Binary supramolecular networks of bridged triphenylamines with different substituents and identical scaffolds

2018 ◽  
Vol 54 (82) ◽  
pp. 11554-11557 ◽  
Author(s):  
Christian Steiner ◽  
Zechao Yang ◽  
Bettina D. Gliemann ◽  
Ute Meinhardt ◽  
Martin Gurrath ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Scanning Tunneling Microscopy ◽  
Density Functional ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Supramolecular Networks

Based on scanning tunneling microscopy experiments combined with density functional theory, we report the formation and the electronic structure of porous binary supramolecular networks on Au(111).

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 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)...

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

2021 ◽  
Author(s):  
Kenta Kuroishi ◽  
Muhammad Rifqi Al Fauzan ◽  
Ngoc Thanh Pham ◽  
Yuelin Wang ◽  
Yuji Hamamoto ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Electron Energy Loss

The reaction of nitric oxide (NO) on Cu(100) is studied by scanning tunneling microscope, electron energy loss spectroscopy and density functional theory calculations. The NO molecules adsorb mainly as monomers...

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