NNN 2025, vol 23, issue 1, p.27-36 Abstract
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I.V. SEMKIV, L.R. DEVA, P.A. SHCHEPANSKYI, M.YA. RUDYSH, N.Y. KASHUBA, N.T. POKLADOK, and A.I. KASHUBA

Ab initio Calculations of Electronic Properties of Non-Stoichiometric CdmTen Clusters

27–36 (2025)

PACS numbers: 36.40.Cg, 36.40.Vz, 71.15.Mb, 71.15.Nc, 73.21.La, 81.05.Zx, 81.07.Ta

Non-stoichiometric CdmTen (m≠n: Cd13Te4, Cd4Te13, Cd19Te16, Cd16Te19, Cd38Te28, and Cd28Te38) clusters with spherical form and diameter of 1, 1.4, and 1.6 nm are studied. These CdmTen clusters have Td point-group symmetry. All calculations including geometry optimization and energy spectra of the CdmTen clusters are made using density functional theory (DFT). The GGAPBE approximation is used to describe the exchange–correlation energy of the electron subsystem with Hubbard corrections (GGA+U). Structural properties, bond length, symmetry and electronic properties like the HOMO–LUMO gap, binding energy, and electronegativity are analysed.

KEY WORDS: non-stoichiometric clusters, CdTe, semiconductor, HOMO–LUMO gap, binding energy, electronegativity.

DOI:  https://doi.org/10.15407/nnn.23.01.0027

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