Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n= 2–15): a density functional theory …
Subnanometric transition-metal (TM) clusters have attracted great attention due to their
unexpected physical and chemical properties, leastwise compared to their bulk …
unexpected physical and chemical properties, leastwise compared to their bulk …
Density functional theory investigation of , , and 13-atom metal clusters
The knowledge of the atomic structure of clusters composed by few atoms is a basic
prerequisite to obtain insights into the mechanisms that determine their chemical and …
prerequisite to obtain insights into the mechanisms that determine their chemical and …
[HTML][HTML] Systematic pseudopotentials from reference eigenvalue sets for DFT calculations
P Rivero, VM García-Suárez, D Pereñiguez… - Computational Materials …, 2015 - Elsevier
Abstract Pseudopotential-based Density-Functional Theory (DFT) permits the calculation of
material properties with a modest computational effort, besides an acknowledged tradeoff of …
material properties with a modest computational effort, besides an acknowledged tradeoff of …
On the Ground State of Pd13
First-principles electronic structure calculations within a gradient corrected density functional
formalism have been carried out to investigate the electronic structure and magnetic …
formalism have been carried out to investigate the electronic structure and magnetic …
Comparative ab initio study of the structural, electronic, and magnetic trends of isoelectronic late and transition metal clusters
We present a density-functional comparative study of the electronic properties and the
structural trends of the late isoelectronic 3 d (Fe, Co, Ni) and 4 d (Ru, Rh, Pd) free-standing …
structural trends of the late isoelectronic 3 d (Fe, Co, Ni) and 4 d (Ru, Rh, Pd) free-standing …
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
The binding and electronic properties of monoatomic nanowires, dimers and bulk structures
of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method …
of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method …
Oxygen adsorption in Ag (m)@ X (n)(X= Pd, Pt) core-shell nanoalloys (m+ n= 55), structural and energetic properties: A DFT study
The interaction between surface atoms and adsorbates is a major element of the reactivity
and stability of the catalyst. Previous experimental research has indicated potential …
and stability of the catalyst. Previous experimental research has indicated potential …
Stability of Pd clusters supported on pristine, B-doped, and defective graphene quantum dots, and their reactivity toward oxygen adsorption: A DFT analysis
A DFT-based study was carried out to investigate the ground-state structures and properties
of Pd n (n= 3–10) clusters, the stability of Pd n (n= 3–10) clusters supported on pristine (C 96 …
of Pd n (n= 3–10) clusters, the stability of Pd n (n= 3–10) clusters supported on pristine (C 96 …
Density Functional Theory Study of RhnS0,± and Rhn+10,± (n = 1–9)
MJ Lecours, WCT Chow… - The Journal of Physical …, 2014 - ACS Publications
A basin-hop** search strategy has been used to determine likely candidates for low-
energy Rh n S0,±(n= 1–9) cluster structures. Cluster structures were optimized at the density …
energy Rh n S0,±(n= 1–9) cluster structures. Cluster structures were optimized at the density …