Characterization of Ptn (n=2–12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study

Heredia, Carla Lorena; Ferraresi-Curotto, Verónica; López, M.B.

doi:10.1016/j.commatsci.2011.09.005

Cited by 38 publications

(32 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…At temperatures above 300 °C, the majority of 3D structures were classified as being fcc structured. While the fcc structure is the stable bulk structure of Pt, this observation contrasts with the majority of literature data which tend to favor icosahedral structures for clusters of similar sizes . Notably, the tendency to fcc stabilization is well present even for the smallest crystalline clusters found so far, namely the 6‐atom octahedrons.…”

Section: Resultscontrasting

confidence: 76%

“…The observed fcc structures can be put in context to previous theoretical investigations, which indicate a co‐presence of a multitude of different Pt n structures whose properties are largely defined by their size and structural configuration, where the special case of Pt 13 clusters has been discussed extensively . The magic‐number stability of the closed‐shell icosahedral structure has been predicted to give it a lower energy than close packed structures such as fcc and hexagonal close packed (hcp) configurations .…”

Section: Resultssupporting

confidence: 59%

See 1 more Smart Citation

The Structure of Sub‐nm Platinum Clusters at Elevated Temperatures

et al. 2019

View full text Add to dashboard Cite

Little is known about metallic clusters consisting merely of a dozen of atoms or even less, despite of their importance in catalysis and crystal nucleation. Scanning transmission electron microscopy (STEM) provides direct atomic structure information but has inherently suffered from limited time resolution. We employ fast dynamic STEM combined with a spatio‐temporal image denoising algorithm to explore the structure and stability of Pt clusters on carbon, which represents a highly relevant catalysis system. At room temperature, dynamic amorphous 2D structures are found, while above ≈300 °C, the clusters transform into a crystalline state. Our experimental and theoretical data reveal an unexpected strong trend of the crystalline clusters to exhibit the face‐centered cubic, bulk structure of Pt with cuboidal geometries being most prominent.

show abstract

Section: Resultscontrasting

confidence: 76%

Section: Resultssupporting

confidence: 59%

The Structure of Sub‐nm Platinum Clusters at Elevated Temperatures

et al. 2019

View full text Add to dashboard Cite

show abstract

“…While the fcc structure is the stable bulk structure of Pt, this observation contrasts with the majority of literature data which tend to favor icosahedral structures for clusters of similar sizes. [20][21][22] Notably,the tendencytofcc stabilization is well present even for the smallest crystalline clusters found so far, namely the 6atom octahedrons.T wo such clusters are seen in Figure S3, where they can be seen from multiple orientations as they rotate while attaching onto larger neighboring clusters. Among the fcc geometries are cuboidal clusters,v arying in size and shape,f rom cubic (Figure 2a,b) to rectangular cuboids (Figure 2c,d).…”

Section: Resultsmentioning

confidence: 75%

The Structure of Sub‐nm Platinum Clusters at Elevated Temperatures

et al. 2019

View full text Add to dashboard Cite

show abstract

“…[39][40][41][42] The most important chemical property is electronegativity which described the capacity of specie to attract electrons towards itself. The global softness (S) of this molecule is found to be 4.016 Eh.…”

Section: Table 8: Ionization Potential (Ip) Electron Affinity(ea) Ementioning

confidence: 99%

Untitled

Khalid¹,

Ali²,

Aslam³

et al. 2017

IJPSR

View full text Add to dashboard Cite

N-heterocyclic compounds have extensive biological and pharmaceutical applications. 8-Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent biological significance of the 8-HQ prompted us to extend the DFT based studies. The frontier molecular orbitals (FMOs), UV-VIS and solvation model based studies remained unknown. Therefore, we intended to study the natural bond orbital, FMOs, UV-VIS, thermodynamic properties and medium influence on solvation energies, dipole moment, FT-IR and FT-Raman using polarizable continuum model (PCM) and density-based solvation model (SMD). The electronic properties of molecule were calculated by M06-2X/6-31G (d,P) and B3LYP/6-31G (d,p) level of theories. The solvent influence on the geometric parameters, FT-IR and FT-Raman were studied by B3LYP /6-31G(d) method. A good correspondence is found between the optimized parameters and the reported X-ray data. Natural bond orbital reveals that the maximum stabilization energy reached up to 39.64kJ/mol which is responsible for extra stability of the molecule. In solvated 8-HQ, a significant medium effects on FT-IR and FT-Raman intensities is observed. The intensities enhanced from gas to solvent phase. The solvation free energies are found to be -28.710 and -39.456 kJ/mol in PCM and SMD models respectively. FMOs suggested that this molecule contain less hardness and larger softness values. These findings reveal that the molecule might be bioactive.

show abstract

Characterization of Ptn (n=2–12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study

Cited by 38 publications

References 39 publications

The Structure of Sub‐nm Platinum Clusters at Elevated Temperatures

The Structure of Sub‐nm Platinum Clusters at Elevated Temperatures

The Structure of Sub‐nm Platinum Clusters at Elevated Temperatures

Untitled

Contact Info

Product

Resources

About