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The electronic structure of an isostructural series of molecular conductors,{\beta}'-X[Pd(dmit)_2]_2 is systematically studied by a first-principles methodbased on the density-functional theory. The calculated band structures arefitted to the tight-binding model based on Pd(dmit)_2 dimers on the triangularlattice. We find systematic variation in the anisotropy of the transferintegrals along the three directions of the triangular lattice taking differentvalues. The transfer integral along the face-to-face stacking direction ofPd(dmit)_2 dimers is always the largest. Around the quantum spin liquid, X =EtMe_3Sb, the other two transfer integrals become comparable. We also reportsensible differences in the distribution of wavefunctions near the Fermi levelbetween the two dmit ligands of the Pd(dmit)_2 molecule.

Cation Dependence of the Electronic States in Molecular Triangular Lattice System {\beta}'-X[Pd(dmit)_2]_2: A First-principles study