Journal of Nanomaterials / 2014 / Article / Tab 1 / Research Article
DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface Table 1 Calculated optimized bond lengths and angles of the full H passivated pSiC with 40.6% porosity compared to the H + F and H + OH passivation (bond length in
, bond angles in °).
Full H passivated H + F passivated H + OH passivated Bond length Bond angle Bond length Bond angle Bond length Bond angle H1–C1 1.088 Si5–C1–H1 104.564 F4–C1 1.504 Si5–C1–F4 95.478 (OH)4–C1 1.515 Si5–C1–(OH)4 97.403 Si1–C1 1.967 Si1–C1–H1 108.264 Si1–C1 2.131 Si1–C1–F4 120.533 Si1–C1 2.158 Si1–C1–(OH)4 122.176 H6–C4 1.088 Si4–C4–H6 104.564 F1–C4 1.504 Si4–C4–F1 95.478 (OH)1–C4 1.515 Si4–C4–(OH)1 97.403 Si1–C4 1.967 Si1–C4–H6 108.264 Si1–C4 2.131 Si1–C4–F1 120.533 Si1–C4 2.158 Si1–C4–(OH)1 122.176 H11–C7 1.088 Si7–C7–H11 104.564 F3–C7 1.504 Si7–C7–F3 95.478 (OH)3–C7 1.515 Si7–C7–(OH)3 97.403 Si1–C7 1.967 Si1–C7–H11 108.264 Si1–C7 2.131 Si1–C7–F3 120.533 Si1–C7 2.158 Si1–C7–(OH)3 122.176 H16–C10 1.088 Si7–C10–H6 104.564 F2–C10 1.504 Si7–C10–F2 95.478 (OH)2–C10 1.515 Si7–C10–(OH)2 97.403 Si1–C10 1.967 Si1–C10–H6 104.564 Si1–C10 2.131 Si1–C10–F2 120.533 Si1–C10 2.158 Si1–C10–(OH)2 122.176 — — Si3–C3–Si4 119.137 — — Si3–C3–Si4 121.515 — — Si3–C3–Si4 121.608 — — Si4–C3–H5 109.153 — — Si4–C3–H5 106.965 — — Si4–C3–H5 107.574