Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n?=?3-9) and their anions.

Title Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n?=?3-9) and their anions.
Authors L. Hou; J. Yang; Y. Liu
Journal J Mol Model
DOI 10.1007/s00894-017-3271-6
Abstract

The structures and properties of Ho-doped Si clusters, including their adiabatic electron affinities (AEAs), simulated photoelectron spectra (PESs), stabilities, magnetic moments, and charge-transfer characteristics, were systematically investigated using four density-functional methods. The results show that the double-hybrid functional (which includes an MP2 correlation component) can accurately predict the ground-state structure and properties of Ho-doped Si clusters. The ground-state structures of HoSi n (n?=?3-9) are sextuplet electronic states. The structures of these Ho-doped Si clusters (aside from HoSi7) are substitutional. The ground-state structures of HoSi n(-) are quintuplet electronic states. Their predicted AEAs are in excellent agreement with the experimental ones. The mean absolute error in the theoretical AEAs of HoSi n (n?=?4-9) is only 0.04 eV. The simulated PESs for HoSi n(-) (n?=?5-9) are in good agreement with the experimental PESs. Based on its simulated PES and theoretical AEA, we reassigned the experimental PES of HoSi4(-) and obtained an experimental AEA of 2.2?±?0.1 eV. The dissociation energies of Ho from HoSi n and HoSi n(-) (n?=?3-9) were evaluated to test the relative stabilities of the clusters. HOMO-LUMO gap analysis indicated that doping the Si clusters with the rare-earth metal atom significantly increases their photochemical reactivity. Natural population analysis showed that the magnetic moments of HoSi n (n?=?3-9) and their anions derive mainly from the Ho atom. It was also found that the magnetic moments of Ho in the HoSi n clusters are larger than the magnetic moment of an isolated Ho atom.

Citation L. Hou; J. Yang; Y. Liu.Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n?=?3-9) and their anions.. J Mol Model. 2017;23(4):117. doi:10.1007/s00894-017-3271-6

Related Elements

Holmium

See more Holmium products. Holmium (atomic symbol: Ho, atomic number: 67) is a Block F, Group 3, Period 6 element with an atomic radius of 164.93032. Holmium Bohr ModelThe number of electrons in each of Holmium's shells is [2, 8, 18, 29, 8, 2] and its electron configuration is [Xe] 4f11 6s2. Elemental Holmium PictureThe holmium atom has a radius of 176 pm and its Covalent radius is 192±7 pm. Holmium was first discovered by Marc Delafontaine in 1878. In its elemental form, holmium has a silvery white appearance. It is relatively soft and malleable. It is stable in dry air at room temperature but rapidly oxidizes at elevated temperatures and in moist air. Holmium has unusual magnetic properties. Its name is derived from the Latin word Holmia meaning Stockholm.

Silicon

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