Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (SinBm, n 
= 3–8, m = 1–2)

Truong, Nguyen Xuan; Jaeger, Bertram Klaus August; Gewinner, Sandy; Schöllkopf, Wieland; Fielicke, André; Dopfer, Otto

doi:10.1021/acs.jpcc.7b01290

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Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (Si_nB_m, n = 3–8, m = 1–2)

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Gewinner, Sandy
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Schöllkopf, Wieland
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Citation

Truong, N. X., Jaeger, B. K. A., Gewinner, S., Schöllkopf, W., Fielicke, A., & Dopfer, O. (2017). Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (Si_nB_m, n = 3–8, m = 1–2). The Journal of Physical Chemistry C, 121(17), 9560-9571. doi:10.1021/acs.jpcc.7b01290.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-718F-D

Abstract

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.