Optical absorption and shape transition in neutral Sn_Nclusters withN≤ 40: a photodissociation spectroscopy and electric beam deflection study

Abstract

Quantum-chemically supported electric beam deflection and photodissociation spectroscopy reveal the shape evolution and optical absorption of small Sn clusters with focus on the rotational, vibrational, multiphoton and dissociation characteristics.

Joint electric and magnetic beam deflection experiments and quantum chemical studies of MSn12clusters (M = Al, Ga, In): on the interplay of geometric structure and magnetic properties in nanoalloys

“…26,27 All identied structural candidates were then locally reoptimized using spin-unrestricted Gaussian orbital DFT at the PBE0/def2-TZVPP [28][29][30] level of theory in Gaussian16 31 as well as Orca v5.0.2. [32][33][34] The choice of the xc functional/basis set combination was justied by extensive previous studies on bare tin, [35][36][37][38] bare lead 10,39 and doped tin clusters. 14,[40][41][42] Energetically-relevant isomers were considered for the calculation of electric dipole moments, unrestricted spin densities and vibrational frequencies.…”

“…The resulting changes in the photodepletion spectra could be directly related to the absorption behavior of the two structural isomers calculated with quantum chemical methods. 38,88 On the one hand, this would then allow an independent conrmation that the nonpolar isomer has T h symmetry and, on the other hand, the polar isomer could possibly be identied in this way. Hence, by using electric or magnetic deectors, an isomer-selective spectroscopic investigation of nanoscale bimetal clusters would be conceivable in principle.…”

Scaling of the permanent electric dipole moment in isolated silicon clusters with near-spherical shape

“…18 This level of theory has been chosen because it has led to good results in the description of tetrel clusters in the past. 19,20 However, it should be noted that the starting structures used do not necessarily belong to the global minimum. Performing a global optimisation for the investigated Si N clusters would be possible in principle, but enormously time and resource consuming for the larger clusters under study at the DFT level of theory.…”

Delayed photodissociation of the tin cluster Sn22−

“…The structures of clusters formed from tin, which is characterized as a metal in the bulk, are of great interest, both theoretical and experimental. Neutral tin clusters Sn n have been probed by combined electric beam deflection and photodissociation spectroscopy to reveal their geometric structures and optical absorption properties, 14 as well as by photo-induced ionization to determine ionization thresholds. 15 For the anionic species Sn n À , photoelectron spectroscopy (PES) has been performed to find the electron affinities [16][17][18][19] as well as the HOMO-LUMO gaps of those clusters.…”