Structure and vibrations of BnNn (n = 3–10)

✍ Scribed by Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre François

• Book ID: 103032078
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 455 KB
• Volume: 248
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01302-4

✦ Synopsis

The structure and harmonic vibrations of B,N n clusters (n = 3-10) have been investigated using density functional theory with exact-exchange contributions. All structures are found to be cumulenic D~h rings (equal bonds, alternating angles), with one intense out-of-plane mode and three infrared-active degenerate modes, of which the top one is extremely intense and asymptotically goes to about 2040 cm-J for high n. SCF calculations perform relatively well (especially for n odd), contrary to the isoelectronic C2n clusters. As n increases, the NBN angle approaches 180 °. The isoelectronic principle is seen to be followed only partially (odd n) for the similarity between B,N, and C2, clusters.