Structure and vibrations of BenOn (n=3-10) clusters.
The structure and harmonic vibrations of Be(n)O(n) (n=3-10) clusters have been investigated using density functional theory. All structures are found to be cumulenic D(nh) rings (equal bonds, alternating angles), with one intense out of plane mode and three infrared-active degenerate modes, of which the highest one is extremely intense and asymptotically increases to 1597 cm(-1) for n=10. Comparisons with C(2n) clusters and B(n)N(n) clusters, the structure and bonding type for the Be(n)O(n) clusters are consistent with those of the C(2n) (n=3, 5, 7, ...) clusters and the B(n)N(n) clusters.
Qu
Yuhui
Y
Department of Chemistry, Shandong Institute of Light Industry, Shandong, Jinan 250100, PR China. QYH88@EYOU.COM
Zhang
Youzhong
Y
D001608:Beryllium / Q000737:chemistry*; D008432:Mathematical Computing; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*; D013057:Spectrum Analysis; D014732:Vibration
D011108:Polymers; C032777:beryllium oxide; D001608:Beryllium