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Chemical bonding of PTCDA on Ag surfaces and the formation of interface states
We present a detailed investigation of the interface bonding of 3, 4, 9, 10-perylene-
tetracarboxylic acid dianhydride (PTCDA) on Ag (111) and Ag (110) surfaces by a …
tetracarboxylic acid dianhydride (PTCDA) on Ag (111) and Ag (110) surfaces by a …
Attracted by long-range electron correlation: adenine on graphite
The adsorption of adenine on graphite is analyzed from first-principles calculations as a
model case for the interaction between organic molecules and chemically inert surfaces …
model case for the interaction between organic molecules and chemically inert surfaces …
Structure and Energetics of Azobenzene on Ag (111):<? format?> Benchmarking Semiempirical Dispersion Correction Approaches
G Mercurio, ER McNellis, I Martin, S Hagen… - Physical review …, 2010 - APS
We employ normal-incidence x-ray standing wave and temperature programed desorption
spectroscopy to derive the adsorption geometry and energetics of the prototypical molecular …
spectroscopy to derive the adsorption geometry and energetics of the prototypical molecular …
Impact of Bidirectional Charge Transfer and Molecular Distortions<? format?> on the Electronic Structure of a Metal-Organic Interface
Interface energetics are of fundamental importance in organic and molecular electronics. By
combining complementary experimental techniques and first-principles calculations, we …
combining complementary experimental techniques and first-principles calculations, we …
Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces
Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-
structure methods that are able to capture both covalent and noncovalent interactions in a …
structure methods that are able to capture both covalent and noncovalent interactions in a …
Reversible bond formation in a gold-atom–organic-molecule complex as a molecular switch
We report on the formation of a metal-molecule complex that can be used as a molecular
switch. Using a cryogenic scanning tunneling microscope, a covalent bond was formed …
switch. Using a cryogenic scanning tunneling microscope, a covalent bond was formed …
Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag (111)
We present density-functional calculations of a monolayer of 3, 4, 9, 10-perylene-
tetracarboxylic-dianhydride adsorbed on the Ag (111) surface, yielding detailed insight into …
tetracarboxylic-dianhydride adsorbed on the Ag (111) surface, yielding detailed insight into …
Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions:<? format?> Adsorption of Thiophene on Cu (110) as a Prototype
We report ab initio calculations for the interface energetics of a weakly adsorbed organic
molecule on a metal surface, which serves as a model interface relevant for organic …
molecule on a metal surface, which serves as a model interface relevant for organic …
Orbital tomography: Deconvoluting photoemission spectra of organic molecules
We study the interface of an organic monolayer with a metallic surface, ie, PTCDA (3, 4, 9,
10-perylene-tetracarboxylic-dianhydride) on Ag (110), by means of angle-resolved …
10-perylene-tetracarboxylic-dianhydride) on Ag (110), by means of angle-resolved …
Role of Intermolecular Interactions on the Electronic and Geometric Structure <?format ?>of a Large -Conjugated Molecule Adsorbed on a Metal Surface
The organic semiconductor molecule 3, 4, 9, 10-perylene-tetracarboxylic-dianhydride
(PTCDA) exhibits two adsorption states on the Ag (111) surface: one in a metastable …
(PTCDA) exhibits two adsorption states on the Ag (111) surface: one in a metastable …