Spin dynamics on a Ni₂B₅₂ borophene nanoflake

This dataset contains the computational results and raw data for the study of spin dynamics on Ni₂B₅₂ borophene nanoflakes. The data is organized into four primary compressed packages, covering structural optimization, electronic structure calculations, and time-evolution trajectories. File Descriptions Opt_DFT_VASP.zip: Contains structural optimization files for periodic χ3 borophene and Ni₂B₅₂ nanoflake supercells (with two Ni atoms attached to the surface), performed using VASP with the RPBE functional. Gaussian_results.zip: Includes electronic structure data of many-body states calculated via the SAC-CI method, alongside single-point energy results for various spin multiplicities obtained at the PBE level using Gaussian software. spin_dynamics.zip: Provides the comprehensive datasets and time evolution of the different spin dynamics processes investigated on theNi₂B₅₂ system. spin_register_functionalities.zip: Contains specific spin dynamics datasets dedicated to the implementation of spin register functionalities on the Ni₂B₅₂ platform.