Tailoring plasmon excitations in $$\alpha -{\mathcal {T}}_3$$ armchair nanoribbons

We have calculated and investigated the electronic states, dynamical polarization function and the plasmon excitations for $$\alpha -{\mathcal {T}}_3$$ α - T 3 nanoribbons with armchair-edge termination. The obtained plasmon dispersions are found to depend significantly on the number of atomic rows across the ribbon and the energy gap which is also determined by the nanoribbon geometry. The bandgap appears to have the strongest effect on both the plasmon dispersions and their Landau damping. We have determined the conditions when relative hopping parameter $$\alpha $$ α of an $$\alpha -{\mathcal {T}}_3$$ α - T 3 lattice has a strong effect on the plasmons which makes our material distinguished from graphene nanoribbons. Our results for the electronic and collective properties of $$\alpha -{\mathcal {T}}_3$$ α - T 3 nanoribbons are expected to find numerous applications in the development of the next-generation electronic, nano-optical and plasmonic devices.

Tailoring plasmon excitations in α − T3 armchair nanoribbons

We have calculated and investigated the electronic states, dynamical polarization function and the plasmon excitations for α − T3 nanoribbons with armchair-edge termination. The obtained plasmon dispersions are found to depend significantly on the number of atomic rows across the ribbon and the energy gap which is also determined by the nanoribbon geometry. The bandgap appears to have the strongest effect on both the plasmon dispersions and their Landau damping. We have determined the conditions when relative hopping parameter α of an α − T3 lattice has a strong effect on the plasmons which makes our material distinguished from graphene nanoribbons. Our results for the electronic and collective properties of α − T3 nanoribbons are expected to find numerous applications in the development of the next-generation electronic, nano-optical and plasmonic devices.

Effects of Polarization Function on the Spin Contamination and Distribution in β'- Me4P[Pd(dmit)2]2

The effects of polarization function on the spin contamination and distribution in β'-Me4P[Pd(dmit)2]2 were studied using the DFT cluster method. Two basis sets, SV and SVP were considered in the calculations, where B3LYP functional was employed in the doublet state of the one-fragment and dimer clusters. The values of <S2> before annihilation for both SV and SVP basis sets are excellent and very close to the perfect theoretical eigenvalue of 0.75. The values of the spin densities at thiolate and thione calculated using SVP were found to be smaller than the ones using SV. The difference, however, is less than eight percent. In contrast, the difference in the spin density at Pd atoms in both monomers is significantly larger for the SVP, being about 21%. The inclusion of polarization function resulted in the shifting of electron density from the sulfur atoms to the central Pd atoms. The calculated spin densities revealed the inhomogeneous distribution of the electron spin in the dimer that leads to the existence of electron-rich and electron-poor regions.