QTNano - Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation - J. Chem. Phys. 160, 244108 (2024)

The La2Ce2O7_SM-Data directory contains data related to the DFT calculations used in the analysis described in the "Atomistic Insights from DFT Calculations Into the Catalytic Properties on Ceria-Lanthanum Clusters for Methane Activation" article, published at The Journal of Chemical Physics (https://doi.org/10.1063/5.0198986).

For each data set, the following VASP files are included: POSCAR, INCAR, KPOINTS, OSZICAR and OUTCAR. The document is organized as follows:

1) The root directory contains four subdirectories: (i) adsorbed_configurations, (ii) clusters, and (iii) distance_CH3_cluster, (iv) bulk.

2) The adsorbed_configurations subdirectory contains calculations of adsorbed systems, where the CH4, CH3, H, and CH3+H species are adsorbed in clusters of (La2Ce2O7)n with n=2, 4, and 6. The directories are named according to the following nomenclature: adsorbate_cluster_xxx, where xxx represents the structure number.

3) The clusters subdirectory contains data related to the calculations of the most stable structures of the gas-phase clusters: La4Ce4O14, La8Ce8O28 and La12Ce12O42.

4) The distance_CH3_cluster subdirectory contains the optimization files related to the configurations presented in Figure 8 of subsection 3.3 of the manuscript, named according to the following nomenclature CH3_cluster_xxx, where xxx represents the structure number.

5) The bulk subdirectory contains the data of bulk calculation.

La₂Ce₂O₇_SM-Data 目录包含了用于发表于《The Journal of Chemical Physics》（DOI 链接：https://doi.org/10.1063/5.0198986）的论文《Atomistic Insights from DFT Calculations Into the Catalytic Properties on Ceria-Lanthanum Clusters for Methane Activation》中所述分析的密度泛函理论（Density Functional Theory, DFT）计算相关数据。

每个数据集均包含以下维也纳从头算模拟程序包（Vienna Ab-initio Simulation Package, VASP）文件：POSCAR、INCAR、KPOINTS、OSZICAR 与 OUTCAR。本数据集的组织结构如下：
1. 根目录包含四个子目录：(i) adsorbed_configurations（吸附构型目录）、(ii) clusters（团簇目录）、(iii) distance_CH3_cluster（CH₃-团簇距离目录）、(iv) bulk（块体计算目录）。
2. adsorbed_configurations 子目录存储吸附体系的计算数据，其中 CH₄、CH₃、H 以及 CH₃+H 物种被吸附于 n=2、4、6 的(La₂Ce₂O₇)ₙ 团簇上。各目录遵循以下命名规则：adsorbate_cluster_xxx，其中 xxx 代表结构编号。
3. clusters 子目录包含气相最稳定团簇结构的计算相关数据：La₄Ce₄O₁₄、La₈Ce₈O₂₈ 以及 La₁₂Ce₁₂O₄₂。
4. distance_CH3_cluster 子目录包含与论文手稿3.3小节图8中所述构型相关的优化文件，命名规则为 CH3_cluster_xxx，其中 xxx 代表结构编号。
5. bulk 子目录存储块体计算的相关数据。