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)