Hui Wen, Yi-rong Liu, Kang-ming Xu, Teng Huang, Chang-jin Hu, Wei-jun Zhang, Wei Huang. Sequential Observation of Alkali-halide Gas Phase Clusters in High Resolution TOF-MS and Prediction of Their Structures[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 729-738. doi: 10.1063/1674-0068/26/06/729-738
Citation: Hui Wen, Yi-rong Liu, Kang-ming Xu, Teng Huang, Chang-jin Hu, Wei-jun Zhang, Wei Huang. Sequential Observation of Alkali-halide Gas Phase Clusters in High Resolution TOF-MS and Prediction of Their Structures[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 729-738. doi: 10.1063/1674-0068/26/06/729-738

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

doi: 10.1063/1674-0068/26/06/729-738
Funds:  This work was supported by the National Natural Science Foundation of China (No.21133008 and No.21073196), the Director Fund of AIOFM(No.Y23H161131 and No.Y03AG31146), Chinese Academy of Sciences. Acknowledgement is also made to the Thousand Youth Talents Plan. Hui Wen thanks Dr. Xue-bin Wang (Pacific Northwest National Laboratory, PNNL) for valuable suggestions
  • 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, Cl-(NaCl)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 Cl-(NaCl)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 hexagonal 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
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Sequential Observation of Alkali-halide Gas Phase Clusters in High Resolution TOF-MS and Prediction of Their Structures

doi: 10.1063/1674-0068/26/06/729-738
Funds:  This work was supported by the National Natural Science Foundation of China (No.21133008 and No.21073196), the Director Fund of AIOFM(No.Y23H161131 and No.Y03AG31146), Chinese Academy of Sciences. Acknowledgement is also made to the Thousand Youth Talents Plan. Hui Wen thanks Dr. Xue-bin Wang (Pacific Northwest National Laboratory, PNNL) for valuable suggestions

Abstract: 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, Cl-(NaCl)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 Cl-(NaCl)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 hexagonal 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

Hui Wen, Yi-rong Liu, Kang-ming Xu, Teng Huang, Chang-jin Hu, Wei-jun Zhang, Wei Huang. Sequential Observation of Alkali-halide Gas Phase Clusters in High Resolution TOF-MS and Prediction of Their Structures[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 729-738. doi: 10.1063/1674-0068/26/06/729-738
Citation: Hui Wen, Yi-rong Liu, Kang-ming Xu, Teng Huang, Chang-jin Hu, Wei-jun Zhang, Wei Huang. Sequential Observation of Alkali-halide Gas Phase Clusters in High Resolution TOF-MS and Prediction of Their Structures[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 729-738. doi: 10.1063/1674-0068/26/06/729-738

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