A density-functional study of the structural,electronic, and vibrational properties of Ti-8C-(12) metallocarbohedrynes with relevance to ultrafast time-resolved spectroscopy

摘要

The unique properties of systems with finite size provide a challengingand interesting area of research for the scientific community. Clusters exhibitmany intriguing phenomena due to quantum confinement, such as phaset ransition and collective optical resonance 1 The time evolution of the excitedelec tronic and vibrational states of an isolated system is determined by its levelpatterns 2. In this study, we present the results of spin-polarized density-functional calculations for the structural, electronic, and vibrational propertiesof metallocarbohedrynes (Met-Cars) 3, of interest for time-resolvedspec troscopy.