Low-temperature structures of C4 and C10 from the Car—Parrinello method: singlet states

摘要: Abstract We present the results of structural optimization and room-temperature molecular dynamics for singlet states C 4 10 , performed with Car—Parrinello method. show that density-functional theory in local density approximation predicts same equilibrium structures as first-principle (CI) calculations. Moreover, study at T ≈200–300 K reveals can be found either linear or nonlinear structure, while is an interesting case bistability, due to dissymmetric nature its ground state. The dynamical path oscillation between two degenerate enantiomorphs identified. At high temperatures both are predicted linear. transition aggregates from cyclic structure chain remarkably different.