Zinc selenide nanoclusters: Static dipole polarizability and electronic properties

Abstract

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.

The collective excitations and static dipole polarizability in small nanoparticles

“…The average value for this case was <α > av / n = 7.975 Å 3 concerning the small (ZnS) n quantum dots, when n = 4 . Interestingly, there is a reasonable agreement between these estimates, although the shape of the cluster is not spherical, but having a ring‐like structure in accordance with Euler's Theorem . However, the valence electrons are delocalized, which may in part explain the agreement between these results.…”

“…Using for (ZnSe) 4 , the static dipole polarizability/molecule will be 8.21 Å 3 . The corresponding result has been calculated with the DFT method . The average value for this case was <α > av / n = 7.975 Å 3 concerning the small (ZnS) n quantum dots, when n = 4 .…”

“…The corresponding result has been calculated with the DFT method . The average value for this case was <α > av / n = 7.975 Å 3 concerning the small (ZnS) n quantum dots, when n = 4 . Interestingly, there is a reasonable agreement between these estimates, although the shape of the cluster is not spherical, but having a ring‐like structure in accordance with Euler's Theorem .…”

TDDFT Study of Charge-Transfer Raman Spectra of 4-Mercaptopyridine on Various ZnSe Nanoclusters as a Model for the SERS of 4-Mpy on Semiconductors

“…More recently, Nanavati et al used a plane wave method to study Zn n Se n clusters up to n = 13 for bare and hydrogen atom passivated surfaces. In addition to structural and electronic properties, the B3LYP density functional has been used to calculate other nanoparticle properties such as polarizabilities and chemical hardness and softness …”

A graph theory study on (ZnS)n (n=3–10) nanoclusters

“…Thus it is the significance of the present study to let us reach the threshold for the bulk properties from finite size clusters as well as modeling nanoclusters properties by the topological descriptors. Moreover, the calculated indices can be also applicable for modeling various properties of other II-VI nanoclusters which are structurally analogous to ZnS, such as ZnX with X = Se and Te and CdX with X = S and Se clusters [47][48][49].…”