Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (SinBm, n = 3–8, m = 1–2)
| Autor: | Wieland Schöllkopf, Otto Dopfer, Sandy Gewinner, Nguyen Xuan Truong, Bertram Klaus August Jaeger, André Fielicke |
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| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Infrared spectroscopy chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Mass spectrometry 01 natural sciences Molecular physics 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Nanoclusters General Energy Ionization Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Ionization energy Atomic physics 0210 nano-technology Spectroscopy Boron Natural bond orbital |
| Zdroj: | The Journal of Physical Chemistry C. 121:9560-9571 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.7b01290 |
| Popis: | Binary nanoclusters are of great interest for understanding fundamental phenomena related to applied materials science. Herein, neutral silicon-rich silicon–boron clusters (SinBm, 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 SinBm 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 SinBm clusters are determined. Based on this structural information, different physical properties of the detected SinBm 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 SinBm clusters wit... |
| Databáze: | OpenAIRE |
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