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Fig. 1. Front and side views of the relaxed 2 × 2 supercell of the β (Pmmn8) sheet decorated with 4 Li atoms at furrow sites on each side of the sheet. Li atoms are shown with purple balls. Also shown is an adsorbed H2 molecule in its most stable configuration (with H atoms in white). 2. Research methodology 2.1. Computational method The quantum-thermodynamic model employed in this work (briefly outlined in a subsection below) accounts for quantum-confinement effects due to the nanometric dimensions of the pores in which the H2 molecules are stored. These effects lead to the quantization of the energy spectrum of the molecule within the interaction potential of the slit pore. Those energy states are required in the quantum-thermodynamic model and, therefore, solving the Schro ̈dinger equation for the Hamiltonian of the H2 molecule in the interaction potential of the slit pore is the first step. Previously, we had to accurately determine the three-dimensional interaction potential of H2 in the slit pore. This was accomplished by performing calculations within the DFT as implemented in the VASP package [40, 41]. This package solves the Kohn-Sham equations within the projector-augmented wave (PAW) approach [42]. For the plane-wave basis, a cut-off energy of 500 eV was used. In the calculations we employed the non-local optB88-vdW functional of Klimesˇ et al. [38], which includes the dispersion interactions. A k-point space of about 0.2 Å−1 was used for integrating Brillouin zones. The width of the Gaussian smearing used was 0.01 eV. The interactions between periodic images of the sheet along the normal to the surface are negligible, because they were separated by a distance of 23 Å. As in Ref. [37], we used a 2 × 2 supercell of the β borophene sheet made of 32 B atoms. The sheet was decorated with 4 Li atoms on both sides, and the resulting hybrid nanostructure was relaxed using the conjugated-gradient method until the total force on each atom was smaller than 0.01 eV/Å; the accuracy to convergence for the total energies was 10−6 eV/unit cell. The relaxed structure of the Li-decorated β sheet 5PDF Image | Hydrogen storage capacity of Li-decorated borophene
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