Adsorption of selenium atoms at the Si(111)-7×7 surface: A combination of scanning tunnelling microscopy and density functional theory studies

2011 ◽  
Vol 382 (1-3) ◽  
pp. 41-46 ◽  
Author(s):  
S.Q. Wu ◽  
Yinghui Zhou ◽  
Qi-Hui Wu ◽  
C.I. Pakes ◽  
Zi-Zhong Zhu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Scanning Tunnelling Microscopy ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy

scholarly journals Covalent coupling via dehalogenation on Ni(111) supported boron nitride and graphene

2015 ◽  
Vol 51 (12) ◽  
pp. 2440-2443 ◽  
Author(s):  
Claudius Morchutt ◽  
Jonas Björk ◽  
Sören Krotzky ◽  
Rico Gutzler ◽  
Klaus Kern
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Scanning Tunnelling Microscopy ◽  
Functional Theory ◽  
Covalent Coupling ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy

Polymerization of 1,3,5-tris(4-bromophenyl)benzene on graphene and hexagonal boron nitride is investigated by scanning tunnelling microscopy and density functional theory.

scholarly journals Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15071-15079 ◽  
Author(s):  
Daniele Stradi ◽  
Bogdana Borca ◽  
Sara Barja ◽  
Manuela Garnica ◽  
Cristina Díaz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Scanning Tunnelling Microscopy ◽  
The Self ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Deposition Conditions

Two polymorphic structures of TCNQ on Cu(111) can be formed by varying the deposition conditions.

Segregation of Fischer–Tropsch reactants on cobalt nanoparticle surfaces

2014 ◽  
Vol 50 (49) ◽  
pp. 6537-6539 ◽  
Author(s):  
E. A. Lewis ◽  
D. Le ◽  
A. D. Jewell ◽  
C. J. Murphy ◽  
T. S. Rahman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cobalt Nanoparticles ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Cobalt Nanoparticle

Scanning tunnelling microscopy reveals segregation of carbon monoxide and hydrogen, the two Fischer–Tropsch synthesis reactants, on cobalt nanoparticles at catalytically relevant coverages. Density functional theory calculations elucidate the energetics.

Sub-molecular spectroscopy and temporary molecular charging of Ni-phthalocyanine on graphene with STM

2018 ◽  
Vol 20 (29) ◽  
pp. 19507-19514 ◽  
Author(s):  
Mali Zhao ◽  
Faisal Almarzouqi ◽  
Eric Duverger ◽  
Philippe Sonnet ◽  
Gérald Dujardin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Molecular Spectroscopy ◽  
The Self ◽  
Monolayer Graphene ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Temperature Scanning

In this study, the self-assembled molecular network and electronic properties of Ni-phthalocyanine (NiPc) molecules on monolayer graphene (MLG)/6H-SiC(0001) were studied by room temperature Scanning Tunnelling Microscopy (STM) and Density Functional Theory (DFT) calculations.

scholarly journals PTCDA adsorption on CaF2 thin films

2020 ◽  
Vol 11 ◽  
pp. 1615-1622
Author(s):  
Philipp Rahe
Keyword(s):  
Thin Films ◽  
Density Functional ◽  
Interface Layer ◽  
Molecular Electronic ◽  
Functional Theory ◽  
Atomic Size ◽  
Insulating Films ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Tetracarboxylic Dianhydride

Thin insulating films are commonly employed for the electronic decoupling of molecules as they enable a preservation of the intrinsic molecular electronic functionality. Here, the molecular properties of 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) adsorbed on insulating CaF2 thin films that were grown on Si(111) surfaces are studied. Scanning tunnelling microscopy is used to compare the properties of PTCDA molecules adsorbed on a partly CaF1-covered Si(111) surface with deposition on thicker CaF2/CaF1/Si(111) films. The identification of mostly single molecules on the CaF1/Si(111) interface layer is explained by the presence of atomic-size defects within this layer. Geometry-optimisation calculations using density functional theory reveal a geometry on CaF2(111) of nearly flat-lying PTCDA molecules with two oxygen atoms displaced towards calcium surface ions. This geometry is in agreement with the experimental observations.

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.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory
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