Theoretical study on the structural properties of alkali-metal heteroclusters

Hristova, Elisaveta; Grigoryan, Valeri G.; Springborg, Michael

doi:10.1140/epjd/e2009-00007-y

Cited by 11 publications

(6 citation statements)

References 23 publications

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“…This function is used to quantify structural differences and similarities in a set of clusters [53][54][55]. Using ZnS bond distances in various clusters, the quantity q is defined as follows [52]:…”

Section: Theory and Methodsmentioning

confidence: 99%

On the optical, electronic, and structural properties of zinc sulfide nanoclusters

Mohajeri

2011

Int J of Quantum Chemistry

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ABSTRACT:The optical, electronic, and structural properties of stoichiometric zinc sulfide clusters ((ZnS) n , n 10) have been systematically investigated using the density functional approach. The size evolution of several reactivity descriptors such as ionization potential, electron affinity, chemical hardness, and static dipole polarizability has been determined for ZnS clusters. Energetically, the relative stability of ZnS clusters at different sizes is studied by calculating their binding energy, the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, and the second-order difference in total energy. In addition to energetic analysis, minimum polarizability principle and principle of maximum hardness are used to characterize the magic number clusters. Moreover, it is shown that the differential mean polarizability can also be a useful quantity to characterize the stability of the studied clusters. Also, it is found that there is a strong inverse correlation between the static dipole polarizability and the ionization potential of the ZnS clusters. Similarly, the softness has also been shown to mostly correlate with the dipole polarizability of these clusters. Thus, this work will have some important implications for the calculation of polarizability of ZnS clusters in terms of the corresponding ionization potentials directly. Finally, the similarity function has been also used to investigate the extent that the clusters are similar to the pure ZnS or to each other.

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Section: Theory and Methodsmentioning

confidence: 99%

On the optical, electronic, and structural properties of zinc sulfide nanoclusters

Mohajeri

2011

Int J of Quantum Chemistry

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“…Also, this potential has been used for simulation in many instant with satisfactory results. Examples are sodium clusters [37], the theoretical study on the structural properties of alkali-metal heteroclusters [38], MD simulation of coalescence and melting of iron cluster [39].…”

Section: Potential Modelmentioning

confidence: 99%

Melting profile of cesium metal nanoclusters by molecular dynamics simulation

Ghatee

Shekoohi

2012

Fluid Phase Equilibria

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“…The other interesting motif is the similarity function that has been introduced by Grigoryan and Springborg 49. This function is used to quantify structural differences and similarities in a set of clusters 50–52. Using ZnSe bond distances in various clusters, the quantity q is defined as where r i s and r o are the ZnSe bond lengths in (ZnSe) n clusters and pure ZnSe unit, respectively.…”

Section: Theoretical Frameworkmentioning

confidence: 99%

Zinc selenide nanoclusters: Static dipole polarizability and electronic properties

Mohajeri¹

2010

Int J of Quantum Chemistry

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ABSTRACT:The structural stability and electronic properties of stoichiometric zinc selenide (ZnSe) nanoclusters up to 20 atoms have been systematically investigated in the framework of density functional theory. The similarity function has been used to investigate the extent that the clusters are similar to the pure ZnSe or to each other. Energetically, the relative stability of ZnSe clusters at different sizes is studied by calculating the second-order difference in total energy. The size evolution of several reactivity descriptors such as static dipole polarizability and chemical hardness has been determined for ZnSe clusters. In addition, the minimum polarizability principle and principle of maximum hardness are used to characterize the magic clusters. Moreover, it is shown that the differential mean polarizability can be also a useful quantity to characterize the stability of the studied clusters. It is found that there is a strong inverse correlation between the static dipole polarizability and the ionization potential of the ZnSe clusters. Similarly, the softness has also been shown to mostly correlate with the static dipole polarizability of these clusters. This work thus will have some important implications for the calculation of polarizability of ZnSe clusters in terms of the corresponding ionization potentials and softness. For each property, a comparison between studied clusters here and the zinc sulfide clusters from our recent article is presented.

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Theoretical study on the structural properties of alkali-metal heteroclusters

Cited by 11 publications

References 23 publications

On the optical, electronic, and structural properties of zinc sulfide nanoclusters

On the optical, electronic, and structural properties of zinc sulfide nanoclusters

Melting profile of cesium metal nanoclusters by molecular dynamics simulation

Zinc selenide nanoclusters: Static dipole polarizability and electronic properties

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