fig9

Figure 9. (A) Total energy evolution as a function of simulation time obtained from AIMD simulations performed at finite temperature for the corresponding candidate structures; (B) Representative atomic configurations of the candidate structures before and after 3,000 fs of AIMD simulation. The AIMD simulations are used to assess short-time local structural robustness rather than to establish definitive thermodynamic stability. fs: Femtosecond; AIMD: Ab initio molecular dynamics.