Datensatz

Zusammenfassung

Binary nanoclusters are of great interest for understanding fundamental phenomena related to applied materials science. Herein, neutral silicon-rich silicon–boron clusters (Si_nB_m, n = 3–8, m = 1–2) are characterized by means of resonant infrared-ultraviolet two-color ionization (IR-UV2CI) spectroscopy, mass spectrometry, and quantum chemical calculations. Global energy optimizations are employed to find the most stable Si_nB_m structures. By comparing the IR-UV2CI spectrum with the calculated linear IR absorption spectra of the corresponding low-energy isomers, the geometries of the observed Si_nB_m clusters are determined. Based on this structural information, different physical properties of the detected Si_nB_m clusters such as charge distributions and ionization energies are investigated. Natural bond orbital analysis shows that significant negative charge (∼−1e) is localized at the boron atom(s). As the B–B bond is stronger than the B–Si and Si–Si bonds, boron segregation is observed for Si_nB_m clusters with m = 2.