Electronic properties of small Kn (n⩽8) and bimetallic KnCum (n,m⩽4) clusters

Padilla-Campos, Luis; Chavez, E.

doi:10.1016/j.theochem.2010.07.034

Cited by 6 publications

(6 citation statements)

References 28 publications

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“…1 shows the optimal geometrical structures of the O 2 -bimetallic cluster systems with the corresponding geometrical parameters. The above mentioned structures were compared with those reported for the bare bimetallic clusters in a previous study [32]. It was observed that when the interaction between the O 2 molecule was realized for Cu-Cu or Cu-K bonds of the bimetallic cluster, the geometry of the cluster was modified weakly.…”

Section: Methodology and Computational Detailsmentioning

confidence: 87%

“…The natural bond order (NBO) population analysis [30,31] was used for the discussion of the obtained results. Initial geometries of bimetallic K m Cu n clusters were those optimized in a previous study [32]. The initial geometry for the KCu 12 cluster was determined in the present work and is shown in Fig.…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

“…First, the electronic state of each system is consequence of their structures electronic. In bare bimetallic clusters, K m Cu n , depending if n + m is an even or odd number of atoms, the number of total electrons in the cluster will also be even or odd [32]. It is well known that the ground state for O 2 molecule is a triplet.…”

Section: Energies and Electronic Propertiesmentioning

confidence: 99%

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THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

Céspedes

Padilla-Campos

2012

J. Chil. Chem. Soc.

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A theoretical study of the adsorption of molecular oxygen on small bimetallic K m Cu n (m, n ≤ 4 and m, n=1,12) clusters was carried out using density functional methods, and compared with the adsorption of O 2 on bimetallic Li m Cu n (m, n ≤ 4) clusters. The study of the O 2 -K m Cu n system is important to understand the promotion effects of the alkali atoms on the copper surface participating in the catalytic processes. Adsorption energies ranging from 5.7 to 48.6 kcal/mol were found, which represented values slightly smaller than those calculated for the adsorption of O 2 on Li m Cu n clusters in a previous study. However, the global reactivity towards O 2 was higher in K m Cu n than in Li m Cu n clusters.

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Section: Methodology and Computational Detailsmentioning

confidence: 87%

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Section: Energies and Electronic Propertiesmentioning

confidence: 99%

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THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

Céspedes

Padilla-Campos

2012

J. Chil. Chem. Soc.

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“…Much theoretical and experimental work was reported on properties of pure potassium cluster species . Also, many heterogeneous clusters of potassium, among them potassium iodide clusters, are experimentally and theoretically investigated.…”

Section: Introductionmentioning

confidence: 99%

“…[10,11] Much theoretical and experimental work was reported on properties of pure potassium cluster species. [12][13][14][15][16][17][18] Also, many heterogeneous clusters of potassium, among them potassium iodide clusters, are experimentally and theoretically investigated. The structural and bonding properties of the fully ionic stoichiometric potassium iodide cluster, (KI) n ranging in size from 2 to 500, were studied theoretically and experimentally.…”

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confidence: 99%

Theoretical and experimental investigation of geometry and stability of small potassium‐iodide K_nI (n = 2–6) clusters

Milovanovic

Milovanović

Veličković

et al. 2019

Int J of Quantum Chemistry

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Small heterogeneous potassium‐iodide clusters are investigated by means of ab initio electronic structural methods together with experimental production and detection in mass spectrometry. Experiments were done by using Knudsen cell mass spectrometry (KCMS) modification method, which provided simultaneous generating of all KnI0,+1 (n = 2–6) clusters at once. Clusters with more than two potassium atoms are produced for the first time. The lowest lying isomers of those KnI0,+1 (n = 2–6) clusters were found by using a random‐kick procedure. The best description of growth of these clusters is the addition of one potassium atom to a smaller‐neighbor cluster. Subsequently, stability of these species was examined. In spite of general trend of decreasing of binding energies, the closed‐shell species have slightly larger stability with respect to the open‐shell species. Alternation of dissociation energies between closed‐shell and open‐shell clusters is presented. Experimental setup also allows determination of ionization energies of clusters: the obtained values are in the range of 3.46–3.98 eV, which classify these clusters as “superalkali.” For closed‐shell clusters, the theoretical adiabatic ionization energies are close to experimental values, whereas in the case of open‐shell clusters, the vertical ionization energies are those that are close to experimental values.

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Structures, relative stabilities, and electronic properties of potassium clusters Kn (13⩽n⩽80)

Aguado

2013

Computational and Theoretical Chemistry

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Electronic properties of small Kn (n⩽8) and bimetallic KnCum (n,m⩽4) clusters

Cited by 6 publications

References 28 publications

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

Theoretical and experimental investigation of geometry and stability of small potassium‐iodide K_nI (n = 2–6) clusters

Structures, relative stabilities, and electronic properties of potassium clusters Kn (13⩽n⩽80)

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Electronic properties of small Kn (n⩽8) and bimetallic KnCum (n,m⩽4) clusters

Cited by 6 publications

References 28 publications

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI (n = 2–6) clusters

Structures, relative stabilities, and electronic properties of potassium clusters Kn (13⩽n⩽80)

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Theoretical and experimental investigation of geometry and stability of small potassium‐iodide K_nI (n = 2–6) clusters