Table B.1
Properties of TixCy clusters.
| σ(a) | G(b) | m(c) | ΔatH(d) | ΔatHo (298.15 K)(e) | ΔfHo (298.15 K)(f) | ||
|---|---|---|---|---|---|---|---|
| kJ mol−1 | |||||||
| TiC | 1 | Cv | 1 | 366 | 372 (g) | 363 | 826.67 |
| TiC2 | 2 | C2v | 3 | 1146 | 1157 (h) | 1143 | 763.35 |
| TiC3 | 2 | C2v | 1 | 1740 | 1738 | 885.03 | |
| TiC4 | 2 | C2v | 3 | 2405 | 2398 (h) | 2403 | 936.70 |
| Ti2C | 2 | C2v | 3 | 726 | 722 | 940.67 | |
| Ti2C2 | 4 | D2h | 1 | 1379 | 11 376 | 1003.35 | |
| Ti2C3 | 1 | C2v | 1 | 2024 | 2022 | 1074.02 | |
| Ti2C4 | 1 | Cs | 1 | 2708 | 2704 | 1108.70 | |
| Ti3C | 1 | Cs | 1 | 909 | 902 | 1233.67 | |
| Ti3C2 | 2 | C2v | 1 | 1714 | 1708 | 1144.34 | |
| Ti3C3 | 1 | Cs | 1 | 2403 | 2399 | 1170.02 | |
| Ti3C4 | 2 | C2v | 1 | 3070 | 3068 | 1217.70 | |
| Ti4C | 1 | Cs | 1 | 1185 | 1178 | 1430.67 | |
| Ti4C2 | 2 | C2v | 1 | 1990 | 1985 | 1340.34 | |
| Ti4C3 | 1 | Cs | 1 | 2741 | 2737 | 1305.02 | |
| Ti4C4 | 12 | Td | 1 | 3589 | 3587 | 1171.69 | |
| Ti3C8 | 1 | Cs | 1 | 6348 | 6436(i) | 6345 | 807.40 |
| Ti4C8 | 2 | C2v | 1 | 7077 | 7063 (i) | 7075 | 550.40 |
| Ti6C13 | 1 | C1 | 1 | 11 682 | 11 694(i) | 11 682 | 472.77 |
| Ti7C13 | 1 | C1 | 1 | 11 975 | 12 533(i) | 11 973 | 654.77 |
| Ti8C12 | 1 | C1 | 1 | 12 723 | 12 698(i) | 12 727 | −342.91 |
| Ti9C15 | 1 | C1 | 1 | 14 961 | 14 958 | 49.11 | |
| Ti13C22 | 1 | C1 | 1 | 22 513 | 22 520 | −604.17 | |
Notes. (a) Order of the rotational subgroup. (b)Symmetry group. (c)Spin multiplicity. (d)Enthalpy of atomization (at 0 K and 0 bar). Ground state reference energies for the atoms are −37.8585747 Ha for C and −849.3765897 Ha for Ti using gaussians (upper block) and −5.6859 Ha for C and −59.65385 Ha for Ti using plane-waves (lower block). (e)Standard enthalpy of atomization (at 298.15 K and 1 bar). (f)Standard enthalpy of formation (at 298.15 K and 1 bar). Calculated from Δat Ho (298.15 K) adopting standard enthalpies of formation of Ti and C atoms of 472.9973 kJ mol−1 and 716.6759 kJ mol−1, respectively (Goos et al. 2018). (g)Experimental value from Sevy et al. (2018). (h)Experimental value from Stearns & Kohl (1974). (i)DFT calculation by Muñoz et al. (1999).
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