Theoretical study on adsorption structures and electrical properties of Cu (110) with [Cu(μ-HCOO) (OH)2]2

Zhao, Fenning; Yang, Yutong; Han, Xue; Tang, Fuling

doi:10.1016/j.physb.2022.414632

Cited by 5 publications

(2 citation statements)

References 28 publications

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“…The coupling with the metal is considered by incorporating the Green function g s ( E ) of the metal substrate in the equation of motion of the Green functions. The imaginary part of g s ( E ) is numerically calculated from the LDOS of the Cu(110) surface, qualitatively estimated from ref . It is represented by the black curve of Figure .…”

Section: Modelmentioning

confidence: 99%

Kondo Effect in Distorted Titanium Phthalocyanine Molecules Adsorbed on a Cu(110) Metallic Surface

Ribeiro,

Lopes,

Chiappe

et al. 2024

J. Phys. Chem. C

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In this work, we study the quantum transition taking place when titanium phthalocyanine molecules are adsorbed on a copper’s surface. Submitted to thermal annealing, depending on the way in which the molecule is adsorbed, this system can be characterized by a Kondo ground state, giving rise to a zero bias peak in the differential conductance. To clarify this new property, derived from the annealing process, we propose a model Hamiltonian that describes the essential physics involved. We show that the Kondo ground state appears as a consequence of the broken symmetry introduced by the annealing. It is not due to an increase of the molecule–substrate interactions but to the modification of the intermolecular lobe orbital matrix elements. This rearrangement rules the entrance of charge into the molecule and provides the conditions for the establishment of the Kondo state. Our results for the differential conductance, corresponding to the electronic current between a STM tip and one of the molecular lobes, agree with the experimental differential conductance measurements. It presents an Abrikosov–Suhl–Kondo resonance at the Fermi level for the configuration where the molecule is distorted. The results obtained within the model we propose, when compared with the experiments, give quantitative support to our interpretation.

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Section: Modelmentioning

confidence: 99%

Kondo Effect in Distorted Titanium Phthalocyanine Molecules Adsorbed on a Cu(110) Metallic Surface

Ribeiro,

Lopes,

Chiappe

et al. 2024

J. Phys. Chem. C

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show abstract

“…[13,26,27] This is attributed to the dense self-assembly layer of the carboxyl group from formic acid on the copper surface, leading to the creation of a protective antioxidant film layer. [28,29] Consequently, this layer impedes the adsorption of oxygen or chloride ions onto the metallic copper surface, thereby enhancing its resistance to corrosion. [26,[30][31][32][33][34] Thioglycolic acid (TGA) [35][36][37][38][39][40][41] was expected to have better adsorption stability on copper surfaces because the molecule contains both sulfhydryl group and carboxyl groups.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Structures, Vibrational Raman Spectra and Chemical Binding Properties of Thioglycolic Acid on Cu(111) Surfaces: A DFT Study

Chen,

Xiao,

Lin

et al. 2024

ChemPhysChem

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Copper is widely used in everyday life and industrial production because of its good electrical and thermal conductivity. To overcome copper oxidation and maintain its good physical properties, small organic molecules adsorbed on the surface of copper make a passivated layer to further avoid copper corrosion. In this work, we have investigated thioglycolic acid (TGA, another name is mercaptoacetic acid) adsorbed on copper surfaces by using density functional theory (DFT) calculations and a periodical slab model. We first get five stable adsorption structures, and the binding interaction between TGA and Cu(111) surfaces by using density of states (DOS), indicating that the most stable configuration adopts a triple‐end binding model. Then, we analyze the vibrational Raman spectra of TGA adsorbed on the Cu(111) surface and make vibrational assignments according to the vibrational vectors. Finally, we explore the temperature effect of the thermodynamically Gibbs free energy of TGA on the Cu(111) surface and the antioxidant ability of the small organic molecular layer of copper oxidation on the copper surface. Our calculated results further provide evidences to interpret the stability of adsorption structures and antioxidant properties of copper.

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Enhanced anti-oxidation performance of flake Cu-Ag powder by solvothermal treatment

Shang,

Gong,

Teng

et al. 2024

Advanced Powder Technology

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Theoretical study on adsorption structures and electrical properties of Cu (110) with [Cu(μ-HCOO) (OH)2]2

Cited by 5 publications

References 28 publications

Kondo Effect in Distorted Titanium Phthalocyanine Molecules Adsorbed on a Cu(110) Metallic Surface

Kondo Effect in Distorted Titanium Phthalocyanine Molecules Adsorbed on a Cu(110) Metallic Surface

Adsorption Structures, Vibrational Raman Spectra and Chemical Binding Properties of Thioglycolic Acid on Cu(111) Surfaces: A DFT Study

Enhanced anti-oxidation performance of flake Cu-Ag powder by solvothermal treatment

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