Research Letter
Study of Magnesium Diboride Clusters Using Hybrid Density Functional Theory
Table 2
Harmonic vibrational frequencies in cm−1. Number in parenthesis is used to label the frequency.
| | MgB2 | (MgB2)2 | (MgB2)3 | B2 | B4 | B6 |
| | (1) 452 | (1) 64 | (1) 70 | (1) 962 | (1) 313 | (1) 184 | | (2) 496 | (2) 191 | (2) 138 | — | (2) 352 | (2) 305 | | (3) 1132 | (3) 248 | (3) 146 | — | (3) 1063 | (3) 346 | | — | (4) 253 | (4) 175 | — | (4) 1182 | (4) 381 | | — | (5) 324 | (5) 254 | — | (5) 1276 | (5) 560 | | — | (6) 428 | (6) 293 | — | (6) 1277 | (6) 563 | | — | (7) 448 | (7) 306 | — | — | (7) 713 | | — | (8) 578 | (8) 336 | — | — | (8) 838 | | — | (9) 606 | (9) 380 | — | — | (9) 1074 | | — | (10) 889 | (10) 431 | — | — | (10) 1120 | | — | (11) 1080 | (11) 460 | — | — | (11) 1261 | | — | (12) 1104 | (12) 489 | — | — | (12) 1320 | | — | — | (13) 573 | — | — | — | | — | — | (14) 581 | — | — | — | | — | — | (15) 696 | — | — | — | | — | — | (16) 725 | — | — | — | | — | — | (17) 819 | — | — | — | | — | — | (18) 973 | — | — | — | | — | — | (19) 1078 | — | — | — | | — | — | (20) 1193 | — | — | — | | — | — | (21) 1221 | — | — | — |
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