期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 39, 页码 8893-8900出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp412682f
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资金
- Research Grants Council of Hong Kong SAR [CityU 103812]
- Centre for Functional Photonics (CFP) of the City University of Hong Kong
- Research Grant Council, University Grant Committee of the HKSAR
- Hong Kong Baptist University
First-principles calculations based on density functional theory have been performed to explore the stable configurations, electronic structures and vibrational spectra of neutral and charged silicon monoxide clusters (SiO)(n)((0,+/-)) (n = 2-7), which could be used as precursors in the synthesis of silicon nanowires. Our theoretical calculations provide new results on characteristic electron affinity, ionization potential, and vibrational spectroscopy, guiding future experiments in the synthesis of high quality spectra of (SiO)(n)(+/-) and Raman spectra of (SiO)(n)(-) show an evident blue shift, and Raman spectra of (SiO)(n) demonstrate a red shift. Moreover, most of the neutral silicon monoxide clusters have strong IR intensities and weak Raman activities, while most of the anionic counterparts have relatively weak IR intensities and strong Raman activities, while most of the anionic counterparts have relatively weak IR intensities and strong activities. Some other energetically competitive isomers of some (SiO)(n)((0,+/-)) species were also studied for comparison.
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