Evolution of Vibrational Spectra in the Manganese-Silicon Clusters Mn₂Si_n, n = 10, 12, and 13, and Cationic [Mn₂Si₁₃].

ABSTRACT: A comparison of DFT-computed and measured infrared spectra reveals the ground state structures of a series of gas-phase silicon clusters containing a common Mn₂ unit. Mn₂Si₁₂ and [Mn₂Si₁₃]⁺ are both axially symmetric, allowing for a clean separation of the vibrational modes into parallel (a₁) and perpendicular (e₁) components. Information about the Mn-Mn and Mn-Si bonding can be extracted by tracing the evolution of these modes as the cluster increases in size. In [Mn₂Si₁₃]⁺, where the antiprismatic core is capped on both hexagonal faces, a relatively simple spectrum emerges that reflects a pseudo-D_6d geometry. In cases where the cluster is more

SUBMITTER: Khanna V 

PROVIDER: S-EPMC9084549 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature