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Sequential Observation of Alkali-halide Gas Phase clusters in High Resolution TOF-MS and Prediction of Their Structures

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Chinese Journal of Chemical Physics 2013年第6期26卷 729-738,I0004页

作者： Hui Wen Yi-rong Liu Kang-ming Xu Teng Huang Chang-jin Hu Wei-jun Zhang Wei Huang Laboratory of Atmospheric Physico-Chemistry Anhui Institute of Optics and Fine MechanicsChinese Academy of Sciences Hefei 230031 China School of Environmental Science and Optoelectronic Technology University of Science and Technology of China Hefei 230026 China

Alkali halide clusters are interesting model systems that can provide information about how crystal properties evolve. To study these properties, a high-resolution atmospheric pressure inlet time-of-flight mass spectrometry （APi-TOF-MS） study of the sequential sodium halides series, C1-（NaC1）n and Br-（NaBr）m, has been reported, and the viability of the APi-TOF- MS equipped with an electrospray ionization source in determining cluster compositions has been demonstrated. The isotopic patterns were well resolved, as n=4 and 7 were determined to be the magic numbers for C1-（NaC1）n clusters, which were particularly abundant in the mass spectra. A global minimum search based on density functional theory enabled basin hopping yield the most stable structures for the mentioned series. The structures exhibit several distinct motifs which can be roughly categorized as linear chain, rock salt, and hexag- onal ring. This work provides an effective way to discover and elucidate the nonstoichiometry sodium halide clusters. These clusters possess very high vertical detachment energies and are generally called as superhalogens, which play important roles in chemistry because they are widely used in the synthesis of new classes of charge-transfer salts.

关键词： Atmospheric pressure interface time-of-flight mass spectrometry Density functional theory sodium halide cluster

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