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...

scholarly journals Enhanced coupling through π-stacking in imidazole-based molecular junctions

2019 ◽  
Vol 10 (43) ◽  
pp. 9998-10002 ◽  
Author(s):  
Tianren Fu ◽  
Shanelle Smith ◽  
María Camarasa-Gómez ◽  
Xiaofang Yu ◽  
Jiayi Xue ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Molecule ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
Molecular Junctions ◽  
Scanning Tunneling ◽  
Break Junction ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Single Molecule Junctions

We demonstrate that imidazole based π–π stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations.

scholarly journals The Formation of Self-Assembled Nanowire Arrays on Ge(001): a DFT Study of Pt Induced Nanowire Arrays

2009 ◽  
Vol 1177 ◽  
Author(s):  
Danny Eric Paul Vanpoucke ◽  
Geert Brocks
Keyword(s):  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
Nanowire Arrays ◽  
Single Atom ◽  
Scanning Tunneling ◽  
Checkerboard Pattern ◽  
High Temperature Annealing ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Stm Images

AbstractNanowire (NW) arrays form spontaneously after high temperature annealing of a sub monolayer deposition of Pt on a Ge(001) surface. These NWs are a single atom wide, with a length limited only by the underlying beta-terrace to which they are uniquely connected. Using ab-initio density functional theory (DFT) calculations we study possible geometries of the NWs and substrate. Direct comparison to experiment is made via calculated scanning tunneling microscope (STM) images. Based on these images, geometries for the beta-terrace and the NWs are identified, and a formation path for the nanowires as function of increasing local Pt density is presented. We show the beta-terrace to be a dimer row surface reconstruction with a checkerboard pattern of Ge-Ge and Pt-Ge dimers. Most remarkably, comparison of calculated to experimental STM images shows the NWs to consist of germanium atoms embedded in the Pt-lined troughs of the underlying surface, contrary to what was assumed previously in experiments.

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