Electronicand Vibrational Properties of Stable Isomers of (SiO)n(0,±)(n= 2–7)Clusters.

First-principlescalculations based on density functional theory have been performedto explore the stable configurations, electronic structures, and vibrationalspectra of neutral and charged silicon monoxide clusters (SiO)n(0,±)(n= 2–7), which could be used as precursors in the synthesisof silicon nanowires. Our theoretical calculations provide new resultson characteristic electron affinity, ionization potential, and vibrationalspectroscopy, guiding future experiments in the synthesis of high-qualitysilicon nanowires. Specifically, as the number of SiO units nincreases, IR spectra of (SiO)n±and Raman spectra of (SiO)n–show an evident blue shift, and Raman spectraof (SiO)ndemonstrate a red shift. Moreover,most of the neutral silicon monoxide clusters have strong IR intensitiesand weak Raman activities, while most of the anionic counterpartshave relatively weak IR intensities and strong Raman activities. Someother energetically competitive isomers of some (SiO)n(0,±)species were also studied forcomparison. [ABSTRACT FROM AUTHOR]