Author:

Keywords:

Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, DENSITY-FUNCTIONAL THEORY, PHOTOELECTRON-SPECTROSCOPY, MAGNETIC-PROPERTIES, GERMANIUM CLUSTERS, STABILITIES, STATES, PRISM, C14/18/073#54689596, KA/20/045#56130021, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry, 3406 Physical chemistry, 3407 Theoretical and computational chemistry, 5102 Atomic, molecular and optical physics

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-D6d geometry. In cases where the cluster is more polar, either because there is no capping atom in the lower face (Mn2Si12) or the capping atom is present but displaced off the principal axis (Mn2Si13), the spectra include additional features derived from vibrational modes that are forbidden in the parent antiprism.