Fe nanoparticles PRB 2023

This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A wide range of cell parameters, as well as rattled structures, bcc-fcc and bcc-hcp transitional structures, surface slabs cleaved from relaxed bulk structures, nanoparticles and liquid configurations are included. The energy, forces and virials for the atomic structures were computed at the DFT level of theory using VASP with the PBE functional and standard PAW pseudopotentials for Fe (with 8 valence electrons, 4s^23d^6). The kinetic energy cutoff for plane waves was set to 400 eV and the energy threshold for convergence was 10-7 eV. All the DFT calculations were carried out with spin polarization.

本铁纳米粒子数据库包含二聚体、三聚体以及体心立方（bcc）、面心立方（fcc）、六方密堆积（hcp）、简单立方和钻石晶格结构。数据库中涵盖了广泛的晶胞参数，包括振动结构、bcc-fcc和bcc-hcp过渡结构，以及从松弛的块体结构中剥离的表面层、纳米颗粒和液体配置。原子结构的能量、力和 Virials 均在密度泛函理论（DFT）的层面上通过 VASP 软件计算得出，采用 PBE 功能泛函和标准的 PAW 假势对 Fe（具有8个价电子，4s^23d^6）进行模拟。平面波动能截止值为 400 eV，能量收敛阈值为 10^-7 eV。所有 DFT 计算均采用自旋极化方法进行。