Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN
Literature Information
Tobias Schmidt, Rhett Kempe, Stephan Kümmel
We investigate the electronic structure of a Palladium nanoparticle that is partially embedded in a matrix of silicon carbonitride. From classical molecular dynamics simulations we first obtain a representative atomic structure. This geometry then serves as input to density-functional theory calculations that allow us to access the electronic structure of the combined system of particle and matrix. In order to make the computations feasible, we devise a subsystem strategy for calculating the relevant electronic properties. We analyze the Kohn–Sham density of states and pay particular attention to d-states which are prone to be affected by electronic self-interaction. We find that the density of states close to the Fermi level is dominated by states that originate from the Palladium nanoparticle. The matrix has little direct effect on the electronic structure of the metal. Our results contribute to explaining why silicon carbonitride does not have detrimental effects on the catalytic properties of palladium particles and can serve positively as a stabilizing mechanical support.
Related Literature
You might also like
What are the main uses of (3.beta.)-3-Hydroxy-N,N-dimethyl-chol-5-en-24-amide (CAS: 79066-03-8)?
(3.beta.)-3-Hydroxy-N,N-dimethyl-chol-5-en-24-amide (CAS: 79066-03-8) is primari...
What regulatory guidelines apply to 5-(aminomethyl)-2-methoxyphenol (CAS: 89702-89-6)?
5-(Aminomethyl)-2-methoxyphenol (CAS: 89702-89-6) is classified under GHS as a s...
What is Thieno[2,3-c]pyridin-7(6H)-one (CAS: 28981-13-7)?
Thieno[2,3-c]pyridin-7(6H)-one (CAS: 28981-13-7) is a heterocyclic organic compo...
Is 1-[(6-Methoxy-3-pyridinyl)methyl]-4-piperidinamine dihydrochloride (CAS: 1185311-28-7) safe?
1-[(6-Methoxy-3-pyridinyl)methyl]-4-piperidinamine dihydrochloride is generally ...
What regulatory guidelines apply to [(2E)-3-Phenyl-2-propen-1-yl]phosphonic acid (CAS: 146404-58-2)?
[(2E)-3-Phenyl-2-propen-1-yl]phosphonic acid (CAS: 146404-58-2) is regulated und...
What regulatory guidelines apply to 6-Bromo-7-methoxyquinoline (CAS: 1620515-86-7)?
6-Bromo-7-methoxyquinoline (CAS: 1620515-86-7) falls under the scope of the Glob...
What industries use (2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamine (CAS: 260550-89-8)?
This compound is primarily used in the pharmaceutical industry for the developme...
What are the main uses of 1-Ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)-3-pyridinyl]-3,5-dihydropyrazino[2,3-b]pyrazin-2(1H)-one (CAS: 1228013-15-7)?
1-Ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)-3-pyridinyl]-3,5-dihydropyrazino[2...
Are there alternatives to {5-(Acryloylamino)-2-[(dimethylamino)methyl]phenyl}boronic acid (CAS: 1217500-78-1) in synthesis?
Alternative reagents such as 2-[(dimethylamino)methyl]phenylboronic acid or rela...
What is 3-(Piperidin-4-yloxy)pyridine (CAS: 310881-48-2)?
3-(Piperidin-4-yloxy)pyridine (CAS: 310881-48-2) is an organic compound with the...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![(1R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one structure (1R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one structure](https://static.chemtradehub.com/structs/102/10293-06-8-dd8a.webp)

![4-[2-(Trichlorosilyl)ethyl]benzenesulfonyl chloride structure 4-[2-(Trichlorosilyl)ethyl]benzenesulfonyl chloride structure](https://static.chemtradehub.com/structs/797/79793-00-3-de16.webp)
