DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

Table 2

Calculated optimized bond lengths and angles of the H + O passivated pSiC with 40.6% porosity compared to the full H passivated case (bond length in Å, bond angles in °).

Full H passivated				H + O passivated
Bond length		Bond angle		Bond length		Bond angle
Si3–C3	1.92	Si3–C3–Si4	119.137	Si3–C3	1.995	Si3–C3–O1	120.648
Si4–C3	1.938	Si3–C3–H4	111.512	Si4–C3	2.026	Si4–C3–O1	118.59
H4–C3	1.095	Si3–C3–H5	105.623	O1–C3	1.225	Si3–C3–Si4	119.878
Si3–C9	1.92	H5–C3–H4	103.874	Si3–C9	1.995	Si6–C6–O3	120.55
Si2–C9	1.938	Si4–C3–H4	106.512	Si2–C9	2.026	Si7–C6–O3	118.744
H14–C9	1.095	Si7–C6–Si6	119.137	O2–C9	1.225	Si6–C6–Si7	119.856
Si7–C6	1.938	Si7–C6–H10	109.153	Si6–C6	1.994	Si3–C9–O2	120.648
H9–C6	1.095	H9–C6–H10	103.874	Si7–C6	2.026	Si2–C9–O2	118.59
H10–C6	1.078	Si7–C6–H9	106.512	O3–C6	1.225	Si2–C9–Si3	119.878
Si6–C12	1.92	Si2–C9–Si3	119.137	Si6–C12	1.994	Si6–C12–O4	120.55
Si5–C12	1.938	Si3–C9–H14	111.512	Si5–C12	2.026	Si5–C12–O4	118.744
H19–C12	1.095	Si3–C9–H15	105.623	O4–C12	1.225	Si5–C12–Si6	119.856