Understanding the pH dependence of NV center charge states in nanodiamonds

Dataset of structural models representing 111 nanodiamonds containing an NV center. Two sets of models were considered: (i) NV defect configurations, corresponding to different vacancy positions around the nitrogen atom, positioned in the third layer (Models NV1−NV5) and (ii) identically oriented NV defect positioned in different layers (Models L2−L4). For each model, four adsorbates (COOH, COO, OH, and O) were considered in their adsorbed configurations. Adsorption geometries were obtained by placing each adsorbate at relevant adsorption sites, followed by full structural relaxation to reach relaxed configurations. Model NV1 (CONTCAR_nv1_clean, CONTCAR_nv1_coo, CONTCAR_nv1_cooh, CONTCAR_nv1_oh, CONTCAR_nv1_o) Model NV2 (CONTCAR_nv2_clean, CONTCAR_nv2_coo, CONTCAR_nv2_cooh, CONTCAR_nv2_oh, CONTCAR_nv2_o) Model NV3 (CONTCAR_nv3_clean, CONTCAR_nv3_coo, CONTCAR_nv3_cooh, CONTCAR_nv3_oh, CONTCAR_nv3_o) Model NV4 (CONTCAR_nv4_clean, CONTCAR_nv4_coo, CONTCAR_nv4_cooh, CONTCAR_nv4_oh, CONTCAR_nv4_o) Model NV5 (CONTCAR_nv5_clean, CONTCAR_nv5_coo, CONTCAR_nv5_cooh, CONTCAR_nv5_oh, CONTCAR_nv5_o) Model L2 (CONTCAR_l2_clean, CONTCAR_l2_coo, CONTCAR_l2_cooh, CONTCAR_l2_oh, CONTCAR_l2_o) Model L3 (CONTCAR_l3_clean, CONTCAR_l3_coo, CONTCAR_l3_cooh, CONTCAR_l3_oh, CONTCAR_l3_o) Model L4 (CONTCAR_l4_clean, CONTCAR_l4_coo, CONTCAR_l4_cooh, CONTCAR_l4_oh, CONTCAR_l4_o)本数据集包含111颗含氮空位（NV，nitrogen-vacancy）中心的纳米金刚石结构模型。本次研究共考虑两类模型：(i) NV缺陷构型：即氮原子周围不同空位位置的缺陷结构，该系列模型均位于第三层（记为NV1−NV5）；(ii) 取向一致的NV缺陷模型：这类缺陷位于不同层数的纳米金刚石中（记为L2−L4）。针对每一类模型，均选取四种吸附质（COOH、COO、OH及O）并构建其吸附构型。吸附几何结构通过将各吸附质置于对应吸附位点后，经全结构弛豫得到稳定弛豫构型。 模型NV1（对应文件：CONTCAR_nv1_clean、CONTCAR_nv1_coo、CONTCAR_nv1_cooh、CONTCAR_nv1_oh、CONTCAR_nv1_o） 模型NV2（对应文件：CONTCAR_nv2_clean、CONTCAR_nv2_coo、CONTCAR_nv2_cooh、CONTCAR_nv2_oh、CONTCAR_nv2_o） 模型NV3（对应文件：CONTCAR_nv3_clean、CONTCAR_nv3_coo、CONTCAR_nv3_cooh、CONTCAR_nv3_oh、CONTCAR_nv3_o） 模型NV4（对应文件：CONTCAR_nv4_clean、CONTCAR_nv4_coo、CONTCAR_nv4_cooh、CONTCAR_nv4_oh、CONTCAR_nv4_o） 模型NV5（对应文件：CONTCAR_nv5_clean、CONTCAR_nv5_coo、CONTCAR_nv5_cooh、CONTCAR_nv5_oh、CONTCAR_nv5_o） 模型L2（对应文件：CONTCAR_l2_clean、CONTCAR_l2_coo、CONTCAR_l2_cooh、CONTCAR_l2_oh、CONTCAR_l2_o） 模型L3（对应文件：CONTCAR_l3_clean、CONTCAR_l3_coo、CONTCAR_l3_cooh、CONTCAR_l3_oh、CONTCAR_l3_o） 模型L4（对应文件：CONTCAR_l4_clean、CONTCAR_l4_coo、CONTCAR_l4_cooh、CONTCAR_l4_oh、CONTCAR_l4_o）