Table S.1. The higher-energy structures of Aln clusters along with the corresponding spin
multiplicities as well as relative energies computed at B3LYP/6-31+G* level of theory.
Cluster
Er (eV)
Ms
Al3
0.45
4
Al4
0.23
3
Al5
0.44
4
Al6
0.01
1
2.01
2
1.47
2
0.89
2
Al7
Structure
Table S.2. The calculated vibrational frequencies of Aln clusters computed at B3LYP/631+G* level of theory.
Frequency (cm-1)
Cluster
Al2
322.43
Al3
Al4
Al5
227.07, 227.31, 340.47
58.07, 167.96, 205.65, 281.53, 292.79, 316.40
35.23, 92.81, 98.28, 174.07, 226.01, 239.01, 278.78, 373.92, 374.89
Al6
33.09, 102.52, 103.26, 175.95, 176.23, 191.85, 192.04, 274.17, 248.81, 263.28, 279.37, 301.07
Al7
Al8
Al9
Al10
Al11
Al12
Al13
42.08, 68.43, 125.08, 155.39, 203.47, 215.98, 216.93, 226.78, 227.56, 277.02, 280.35, 288.42, 303.03,
313.86, 341.65
33.55, 76.59, 89.86, 92.49, 97.19, 101.63, 156.01, 166.94, 179.97, 194.23, 216.83, 220.94, 228.26, 235.20,
247.04, 265.29, 278.07, 307.15
47.02, 47.33, 97.43, 101.16, 119.03, 130.50, 157.71, 171.49, 182.52, 189.80, 202.22, 233.66, 241.90, 275.03,
286.14, 300.49, 320.66, 329.58, 356.85
58.09, 67.19, 85.33, 90.91, 103.18, 128.22, 136.31, 161.95, 164.56, 182.53, 186.19, 196.32, 206.16, 211.25,
235.65, 238.76, 276.62, 280.81, 303.84, 315.50, 336.41, 365.50, 372.27, 390.63
19.79, 64.25, 83.52, 98.59, 100.83, 118.44, 120.80, 129.35, 138.42, 148.92, 158.75, 161.30, 183.29, 187.82,
190.08, 218.11, 232.93, 246.81, 250.81, 266.42, 272.55, 289.42, 294.13, 316.36, 318.83, 325.29, 325.65
33.21, 53.60, 62.97, 83.70, 89.48, 121.43, 121.82, 126.75, 146.82, 175.45, 178.69, 182.55, 188.39, 198.49,
219.70, 228.53, 228.64, 237.74, 255.17, 262.51, 265.61, 280.94, 298.60, 301.06, 314.05, 328.05, 336.86,
350.22, 364.19, 371.69
16.50, 38.18, 61.70, 86.31, 102.91, 104.32, 116.10, 132.27, 141.22, 161.33, 162.91, 175.20, 182.01, 189.49,
197.75, 208.07, 211.90, 216.86, 229.68, 231.05, 234.85, 240.48, 247.17, 255.48, 256.37, 269.33, 278.48,
288.34, 295.09, 303.68, 329.13, 343.00, 354.14
Table S.3. The higher-energy structures of AlnSim clusters along with the corresponding spin
multiplicities as well as relative energies computed at B3LYP/6-31+G* level of theory.
Cluster
Structure
Er(ev)
Ms
0.57
1
0.44
1
0.80
2
0.36
2
0.30
1
1.28
1
0.01
2
Er(ev)
Ms
Al4Si
Al3Si2
Al2Si3
Al5Si
Table S.3. Continue.
Cluster
Structure
0.91
3
0.81
3
0.19
2
0.12
1
0.05
1
0.41
2
Er(ev)
Ms
Al4Si2
Al3Si3
Al6Si
Table S.3. Continue.
Cluster
Structure
0.27
2
0.41
2
0.04
1
0.09
1
Al5Si2
Al4Si3
Table S.4. The calculated vibrational frequencies of AlnSim clusters computed at B3LYP/631+G* level of theory.
Cluster
Frequency (cm-1)
Al4Si
35.96, 52.64, 106.72, 161.88, 226.22, 284.43, 322.37, 356.77, 427.19
Al3Si2
27.78, 96.08, 98.09, 199.83, 209.33, 283.86, 357.93, 376.33, 444.94
Al2Si3
Al5Si
44.70, 73.50, 97.08, 158.66, 244.36, 250.72, 401.43, 402.37, 513.67
16.25, 108.95, 132.47, 159.38, 180.28, 201.75, 262.77, 265.54, 275.10, 297.34, 339.49, 366.35
Al4Si2
37.95, 52.02, 137.95, 162.88, 206.21, 214.98, 243.59, 266.30, 280.95, 318.76, 333.10, 422.68
Al3Si3
73.55, 90.22, 126.73, 220.05, 257.56, 285.45, 288.60, 316.14, 329.94, 350.92, 368.62, 439.07
Al6Si
Al5Si2
Al4Si3
70.18, 78.62, 122.06, 122.33, 171.98, 174.63, 190.49, 209.53, 263.05, 296.61, 299.49, 319.14, 327.43,
330.40, 370.41
53.43, 75.76, 84.74, 121.45, 135.68, 190.51, 219.97, 237.90, 242.42, 273.14, 305.98, 324.42, 332.22,
358.70, 397.48
39.91, 91.92, 106.01, 126.93, 170.67, 191.15, 224.00, 254.32, 283.91, 313.80, 314.58, 322.58, 355.49,
376.62, 423.40