A density functional study on beryllium-doped carbon dianion clusters CnBe2- (n=4-14)
Chen, M. D.
Li, X. B.
Zhang, Q. E.
- 化学化工－已发表论文 
Making use of the software of molecular graphics, we designed numerous models of CnBe2- (n = 4-14). We carried out geometry optimization and calculation on vibration frequency by means of the B3LYP density functional method. After comparison of structure stability, we found that the ground-state isomers of CnBe2-(n = 4-14) are linear with the beryllium atom located inside the C,, chain. When a side carbon chain is with an even number of carbon atoms, it is polyacetylene-like, whereas when a side chain is with an odd number of carbon atoms, it is cumulene-like. The CnBe2- (n = 4-14) clusters with an even number of carbon atoms are more stable than that with an odd number of carbon atoms, matching the peak pattern observed in accelerator mass spectrometry (AMS) and Coulomb Explosion Imaging (CEI) investigations of CnBe2- (n = 4-14). The trend of such odd/even alternation is explained based on concepts of bonding characteristics, electronic configuration, electron detachment, and incremental binding energy.