A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged PdxCu3−x (x=0–3) nano-clusters

Gobal, F.; Arab, R.; Nahali, M.

doi:10.1016/j.theochem.2010.07.042

Cited by 18 publications

(4 citation statements)

References 36 publications

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“…Wang et al [13] and Romanowski et al [14] used density functional (DFT) computations to study AgPd and CuPd dimers and their interaction with H 2 . Other calculations have been performed on Cu-Pd trimers and their interaction with molecular and atomic oxygen [15]. The stable geometry of small Ag n Pd m clusters up to five atoms were found to transform from two-dimensional to three-dimensional as the Pd content increases [16].…”

Section: Introductionmentioning

confidence: 99%

Density-functional study of the pure and palladium doped small copper and silver clusters

Kahnouji

Najafvandzadeh

Hashemifar

et al. 2015

Chemical Physics Letters

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a b s t r a c tThe size-dependent properties of small pure copper and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential density functional computations. The stable isomers of these clusters are identified and their magic numbers are determined via the analysis of the second difference of their minimized energy. We discuss that the doped Pd generally prefers the high coordination sites of the pure cluster. It is argued that Pd doping influences the structural cross over of these clusters. The GW correction is applied for more accurate determination of the electronic structure of the systems.

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Section: Introductionmentioning

confidence: 99%

Density-functional study of the pure and palladium doped small copper and silver clusters

Kahnouji

Najafvandzadeh

Hashemifar

et al. 2015

Chemical Physics Letters

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“…The Lanl2dz basis set known as relativistic effective core potential basis set of double zeta quality [36] has been used with Gaussian 03W software [37]. We used Density Functional Theory for calculations because it works excellent for nano as well as for bulk or polymeric systems [38][39][40]. Lanl2dz basis set was selected because of its performance on the transition metal elements which considers relativistic effective core potentials treatment which is necessary for the result of good accuracy [33].…”

Section: Methodsmentioning

confidence: 99%

Quantum Chemical Study of Fe Doped ZnO Nanoclusters

Siddiqui¹,

Abdullah²

2013

MNS

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Quantum chemical calculations have been carried out using Density Functional Theory (DFT) analysis with B3LYP method and Lanl2dz basis set to investigate (ZnO) n nano structures (n = 4-12) with substitution of Iron (Fe) as an impurity. We deeply investigated the effects after the substitution of one Fe atom in place of one Zn atom for each (ZnO) n nano structures. All the structures have been analyzed in detail and the relationship of the structural effects has also been discussed after the Fe substitution. The variation in Binding Energy (BE) as well as electronic properties have also been discussed. For the different cluster families relative energies were also calculated and the results obtained were compared to the previous works. In all cluster families, Binding Energy was found to increase when Fe was substituted and HOMO-LUMO energy gap was found to decrease when compared to the results of the pure form.

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“…Nowadays, nano-compounds are useful in many areas especially in drug delivery. [24][25][26][27][28][29][30][31][32][40][41][42][43] Herein, the non-covalent interaction of the H1a conformer of halofuginone with a carbon-nanotube and a magnetic γ-Fe 2 O 3 nanoparticles have been investigated using the DFT methods.…”

Section: Non-covalent Interactions Of the Halofuginone With The Nanopmentioning

confidence: 99%

Geometry, tautomerism and non-covalent interactions of the drug halofuginone with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

Kazeri-shandiz

Beyramabadi

Morsali

2018

JSCS

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Halofuginone is a potential anti-malarial drug, which could exist as three possible tautomers. Herein, using density functional theory (DFT), and handling the solvent effects with the PCM model, the tautomerism of halofuginone was investigated. Intramolecular H-bonds play an important role in the stability of the tautomers. The conformer H1a is the most stable. Noncovalent interactions of the H1a conformer with the armchair (5,5) single-wall carbon nanotubes and γ-Fe 2 O 3 nanoparticles were explored in several manners. The most stable form of them was determined. The intermolecular H-bonds play a substantial role in the energy behavior of the interaction between γ-Fe 2 O 3 nanoparticles and halofuginone.

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A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged PdxCu3−x (x=0–3) nano-clusters

Cited by 18 publications

References 36 publications

Density-functional study of the pure and palladium doped small copper and silver clusters

Density-functional study of the pure and palladium doped small copper and silver clusters

Quantum Chemical Study of Fe Doped ZnO Nanoclusters

Geometry, tautomerism and non-covalent interactions of the drug halofuginone with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

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