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 passivatedH + F passivatedH + OH passivated
Bond lengthBond angleBond lengthBond angleBond lengthBond angle

H1–C11.088Si5–C1–H1104.564F4–C11.504Si5–C1–F495.478(OH)4–C11.515Si5–C1–(OH)497.403
Si1–C11.967Si1–C1–H1108.264Si1–C12.131Si1–C1–F4120.533Si1–C12.158Si1–C1–(OH)4122.176
H6–C41.088Si4–C4–H6104.564F1–C41.504Si4–C4–F195.478(OH)1–C41.515Si4–C4–(OH)197.403
Si1–C41.967Si1–C4–H6108.264Si1–C42.131Si1–C4–F1120.533Si1–C42.158Si1–C4–(OH)1122.176
H11–C71.088Si7–C7–H11104.564F3–C71.504Si7–C7–F395.478(OH)3–C71.515Si7–C7–(OH)397.403
Si1–C71.967Si1–C7–H11108.264Si1–C72.131Si1–C7–F3120.533Si1–C72.158Si1–C7–(OH)3122.176
H16–C101.088Si7–C10–H6104.564F2–C101.504Si7–C10–F295.478(OH)2–C101.515Si7–C10–(OH)297.403
Si1–C101.967Si1–C10–H6104.564Si1–C102.131Si1–C10–F2120.533Si1–C102.158Si1–C10–(OH)2122.176
Si3–C3–Si4119.137Si3–C3–Si4121.515Si3–C3–Si4121.608
Si4–C3–H5109.153Si4–C3–H5106.965Si4–C3–H5107.574