Authors
Hong, Iuegyun; Ahn, Jeonghwan; Shin, Hyeondeok; Bae, Hyeonhu; Lee, Hoonkyung; Benali, Anouar; Kwon, Yongkyung
Abstract
Structural properties and energetics of carbon rings are studied with the diffusion Monte Carlo (DMC) method. Our DMC-based geometry optimization reveals that both polyynic C-4n and cumulenic C-4n (+) (2) rings exhibit bond length alternations for n >= 3, which is understood to be due to Jahn-Teller distortions. The bond length alternation even in a cumulenic (4n + 2) carbon ring was experimentally observed in a recently synthesized C-18 molecule. From a comparison of the DMC cohesive energies of C-4n with those of C4n + 2, we present a comprehensive picture of the competition between Hu