Abstract
A series of inorganic hexagonal cluster motifs from the thallium pnictides, viz., (TlX)2n+1H2n+4 (X = N, P, As; n = 1–5) is investigated under density functional theory. The structure and stability of the hexagonal cluster units toward their growth are exclusively monitored to identify potential hexagonal cluster units for future smart materials especially in the form of nanotube or 2D ultrathin nanomaterials. Apart from the structure and stability, usefulness of the cluster building units is analyzed with various quantum mechanical electronic as well as different spectroscopic (IR and Raman) properties. It appears from the present study that thallium nitride hexagonal cluster units are most promising towards their growth for forming nanotubes or 2D materials in the semiconductor regime of metal-insulator-semiconductor (MIS) parlance.
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