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Table B.2

Equilibrium geometries of TixCy clusters.

x (Å) y (Å) z (Å)
TiC
C 0.000000 0.000000 −1.252485
Ti 0.000000 0.000000 0.341587
TiC2
C 0.000000 0.643420 −1.208026
C 0.000000 −0.643420 −1.208026
Ti 0.000000 0.000000 0.658923
TiC3
C 0.000000 1.221729 −0.707597
C 0.000000 −1.221729 −0.707597
C 0.000000 0.000000 −1.233465
Ti 0.000000 0.000000 0.722361
TiC4
C 0.000000 1.724976 −0.390031
C 0.000000 −1.724976 −0.390031
C 0.000000 −0.686718 −1.131017
C 0.000000 0.686718 −1.131017
Ti 0.000000 0.000000 0.829663
Ti2C
C 0.000000 0.000000 1.229519
Ti 0.000000 1.180152 −0.167662
Ti 0.000000 −1.180152 −0.167662
Ti2C2
C 0.000000 +1.281401 0.000000
C 0.000000 −1.281401 0.000000
Ti 0.000000 0.000000 +1.313328
Ti 0.000000 0.000000 −1.313328
Ti2C3
C −0.680075 0.000000 −1.146577
C 0.680075 0.000000 −1.146577
C 0.000000 0.000000 1.371677
Ti 0.000000 1.361154 0.125656
Ti 0.000000 −1.361154 0.125656
Ti2C4
C 0.433100 −0.890678 1.962981
C 0.433100 −0.890678 −1.962981
C 0.433100 0.307324 1.539292
C 0.433100 0.307324 −1.539292
Ti −0.190324 −1.058004 0.000000
Ti3C
C −1.049036 −0.514780 0.000000
Ti 0.095367 1.229089 0.000000
Ti 0.095367 −0.544347 1.489014
Ti 0.095367 −0.544347 −1.489014
Ti3C2
C 1.337492 0.000000 0.190605
C −1.337492 0.000000 0.190605
Ti 0.000000 1.136286 −0.808495
Ti 0.000000 0.000000 1.513023
Ti 0.000000 −1.136286 −0.808495
Ti3C3
C 1.642467 0.576947 0.000000
C −0.888601 −1.048677 0.000000
C 0.505108 1.274912 0.000000
Ti 0.505108 −0.527135 1.263766
Ti 0.505108 −0.527135 −1.263766
Ti −1.353573 0.835220 0.000000
Ti3C4
C 0.000000 1.380871 −1.073725
C 0.000000 1.320965 0.280292
C 0.000000 −1.320965 0.280292
C 0.000000 −1.380871 −1.073725
Ti −1.383702 0.000000 −0.628512
Ti 1.383702 0.000000 −0.628512
Ti 0.000000 0.000000 1.689805
Ti4C
C 1.684138 −0.077493 0.000000
Ti 0.395001 −0.915142 1.180567
Ti 0.395001 −0.915142 −1.180567
Ti 0.395001 1.435395 0.000000
Ti −1.644313 0.416023 0.000000
Ti4C2
6 0.000000 1.395898 −0.818963
6 0.000000 −1.395898 −0.818963
22 −1.310110 0.000000 −0.944194
22 1.310110 0.000000 −0.944194
22 0.000000 −1.126550 1.167548
22 0.000000 1.126550 1.167548
Ti4C3
C −1.109805 1.070447 0.000000
C 0.055800 −0.984249 1.379937
C 0.055800 −0.984249 −1.379937
Ti −1.292939 −0.916643 0.000000
Ti 1.453577 −0.687631 0.000000
Ti 0.055800 0.924599 1.534723
Ti 0.055800 0.924599 −1.534723
Ti4C4
C 0.971811 0.971811 0.971811
C −0.971811 −0.971811 0.971811
C 0.971811 −0.971811 −0.971811
C −0.971811 0.971811 −0.971811
Ti −0.979854 −0.979854 −0.979854
Ti 0.979854 −0.979854 0.979854
Ti −0.979854 0.979854 0.979854
Ti 0.979854 0.979854 −0.979854
Ti3C8
C −0.000330 −0.000405 −0.811826
C −0.496859 2.961680 −0.000222
Ti 0.843006 −1.546210 0.000001
Ti −1.760751 0.042519 0.000159
Ti 0.917099 1.502814 −0.000101
C −0.000199 −0.000350 0.811948
C 2.674793 0.218626 −0.000419
C −2.316426 −1.911570 0.000118
C −1.525237 2.206854 −0.000029
C −1.148762 −2.424656 0.000069
C 2.813356 −1.049053 −0.000398
Ti4C8
C 0.752641 −1.956386 −0.001655
Ti −1.217718 −1.441533 −0.000276
C 2.016170 1.691519 0.003061
Ti 1.204968 0.009068 −1.163398
Ti 1.204958 0.005541 1.163430
C −0.686096 −0.006059 1.643238
C 0.720086 1.966051 0.001699
Ti −1.243660 1.426431 0.000247
C −0.685962 −0.003842 −1.643241
C −1.979030 −0.012806 1.317373
C −1.978981 −0.012437 −1.317427
C 2.044562 −1.664058 −0.003051
Ti6C13
Ti −2.065543 −1.427553 −1.139204
Ti 0.233151 0.044000 −1.635614
C −1.079408 1.644746 −1.163851
C 1.148345 −1.740708 −0.954883
C −1.834590 0.550348 −1.402548
C −0.145894 −2.025830 −1.219164
C −1.808092 2.420988 2.030903
C 3.133953 −1.369837 1.701950
C 1.970242 1.174304 −1.488979
C −2.251422 −1.414429 0.849118
C 0.432695 0.337527 0.596146
C −0.782991 2.844192 1.409118
Ti 2.354521 −0.422576 0.090879
Ti −1.563569 0.781951 0.832819
Ti 0.029000 −1.593864 0.952159
Ti 0.559053 2.271346 −0.099558
C 1.959424 −1.855597 1.774769
C 2.664581 1.785284 −0.601139
C −1.759559 −1.092692 2.000598
Ti7C13
Ti −0.464988 2.563063 −0.978601
Ti −2.014016 0.783756 −1.151130
C 0.284008 2.008628 0.786075
C −0.047150 0.643683 −1.734093
Ti 1.725495 1.468196 −0.460973
C −1.124677 1.643146 0.784335
C 1.139599 −0.168092 −1.756440
C −2.673948 −1.088343 −0.713594
C −1.545656 0.963542 1.922755
C 2.880019 0.257918 0.936496
C 1.434143 −1.439387 −2.252467
Ti −0.449532 −1.572886 −1.056378
Ti 0.672986 0.261419 1.878044
C −2.424589 −2.290367 −0.285906
Ti −1.677773 −1.303445 1.364457
C −1.459066 0.099908 2.884558
Ti 1.942788 −1.315217 −0.088346
C 2.736683 0.272091 2.217901
C 1.507097 −2.668603 −1.839279
C 0.200498 −1.434989 0.863725
Ti8C12
C −0.010224 −0.658245 −2.573184
C −0.003833 0.684662 −2.566554
Ti −0.017130 −2.419320 −1.723205
Ti 0.007582 2.436993 −1.698905
Ti 1.443003 −0.002206 −1.020257
Ti −1.448452 0.012455 −1.012105
C 1.473589 −2.162833 −0.484184
C 1.495822 2.152339 −0.463166
C −1.498448 −2.147583 −0.476339
C −1.476163 2.167683 −0.454397
C 2.151382 −1.497996 0.465359
C 2.166341 1.471515 0.480152
C −2.163776 −1.476377 0.477575
C −2.148555 1.493111 0.492101
Ti −0.004706 −1.451640 1.021043
Ti 0.010415 1.441388 1.035470
Ti 2.431811 −0.020936 1.715594
Ti −2.422232 0.003655 1.729195
C 0.678868 −0.016554 2.582253
C −0.664475 −0.009332 2.585976
Ti9C15
Ti 0.000543 0.000289 −1.225500
Ti −2.586230 1.811839 −1.014003
C −2.397501 −0.077244 −1.045225
C −0.580749 −2.224080 −1.445109
C −0.730783 2.211305 −1.375106
C 0.731832 −2.210641 −1.376045
C 0.581726 2.224440 −1.443769
C 2.398612 0.077870 −1.043989
Ti −2.445902 −1.980120 −1.043796
Ti 2.587090 −1.811233 −1.014182
Ti 2.446752 1.980753 −1.041296
C −2.287412 −2.299596 0.926994
C −2.443943 2.198580 0.958404
C 2.443349 −2.199080 0.957800
C 2.286979 2.299213 0.929686
Ti 0.024346 −2.028221 0.859059
Ti −0.025096 2.027885 0.859993
Ti −1.965407 −0.009575 1.107698
Ti 1.965115 0.009061 1.108527
C −0.000077 −0.000149 0.823805
C −1.873925 −1.892626 2.087552
C −1.745372 2.113455 2.045197
C 1.744580 −2.114153 2.044474
C 1.872955 1.891398 2.089623
Ti13C22
C 3.213061 −2.692279 0.525858
C 3.037349 0.549848 2.832567
C 3.196959 −0.423904 −2.732313
C 3.157639 2.822189 −0.342014
Ti 2.086362 −1.028134 1.731843
Ti 2.126215 1.080298 −1.675545
Ti 2.136512 −1.670010 −1.029389
Ti 2.044443 1.734115 1.112675
C 2.115887 0.037224 0.034824
C 2.058985 −3.147072 0.835421
C 1.850802 0.821407 3.226136
C 2.068047 −0.835435 −3.167910
C 2.037909 3.194126 −0.828415
Ti −0.028766 0.007252 −0.008213
Ti 0.020922 −0.736335 −2.810079
C −0.020522 −1.139065 1.874161
C 0.000774 −1.923342 −1.144800
C −0.062185 1.947498 1.119323
C 0.008376 1.130385 −1.945792
Ti 0.014174 −2.817765 0.694098
Ti −0.173672 0.676607 2.812652
Ti −0.006235 2.811426 −0.768197
C −2.023761 −3.198831 0.792462
C −2.117078 0.066831 3.653211
C −2.014377 −0.832355 −3.187119
C −2.024816 3.207680 −0.939022
Ti −2.102304 −1.061286 1.747713
Ti −2.146819 1.018652 −1.760114
Ti −2.153323 −1.717624 −1.024059
Ti −2.149929 1.802367 0.937736
C −2.179120 0.012986 −0.017381
C −3.194569 −2.705365 0.659437
C −2.436889 0.964097 2.788236
C −3.190999 −0.692201 −2.705061
C −3.198611 2.719855 −0.798541

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