Abstract
The effect of electron-donating and electron-withdrawing terminal groups on the electronic structure of the rod-shaped X3[HGaNH]nY3 or needle-shaped XGa[HGaNH]nNY oligomers (X, Y = H, CH3, F, CF3; n = 9, 30 and 114) was computationally studied at the B3LYP/SVP level of density functional theory. While the needle-shaped oligomers exhibit moderate variability in the electronic structure upon changing the terminal substituents X and Y, the energy gap of long rod-shaped oligomers varies within 2 eV. For oligomers with n = 114, F3[HGaNH]n(CH3)3 exhibits the largest HOMO-LUMO gap of 2.91 eV, while (CH3)3[HGaNH]nF3 has the smallest gap of 0.94 eV.
Highlights
GaN based nanostructures are among the most popular for nanoengineering due to their high chemical resistance and thermal stability
We demonstrate that the variation of electron donor/electron acceptor properties of terminal substituents allows us to adjust the HOMO–LUMO gap to cover a wide spectral range
The exothermicity of capping reactions increases with the increase of the oligomerization degree
Summary
GaN based nanostructures are among the most popular for nanoengineering due to their high chemical resistance and thermal stability. Capping of the [HGaNH]n oligomer by terminal XGa and NY groups significantly (by 317–330 D) reduces the dipole moment (Fig. 3b) because the Ga terminated end has only one X-Ga group instead of three in open oligomers, and because of a different atomic environment around the Ga atom.
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