Photoelectron spectroscopic and computational studies of the Pt@Pb _(10)~(1-) and Pt@Pb_(12)~(1-/2-) anions

Grubisic A.; Wang H.; Li X.Ko Y.-J.Kocak F.S.Pederson M.R.Bowen K.H.Eichhorn B.W.

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Photoelectron spectroscopic and computational studies of the Pt@Pb _(10)~(1-) and Pt@Pb_(12)~(1-/2-) anions

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A combination of anion photoelectron spectroscopy and density functional theory calculations has elucidated the geometric and electronic structure of gas-phase endohedral Pt/Pb cage cluster anions. The anions, Pt@Pb_(10)~(1-) and Pt@Pb_(12)~(1-) were prepared from "preassembled" clusters generated from crystalline samples of K(2,2,2-crypt)_2Pt@Pb_(12) that were brought into the gas phase using a unique infrared desorption/photoemission anion source. The use of crystalline K(2,2,2-crypt)_2Pt@Pb_(12) also provided access to KPt@Pb_n~- anions in the gas phase (i.e., the K~+ salts of the Pt@Pb_n~(2-) anions). Anion photoelectron spectra of Pt@Pb_(10)~(1-), Pt@Pb _(12)~(1-), and KPt@Pb_(12)~(1-) are presented. Extensive density functional theory calculations on Pt@Pb _(10)~(3-/2-/1-/0) and Pt@Pb_(12)~(2-/1-)provided candidate structures and anion photoelectron spectra for Pt@Pb_(10)~(1-) and Pt@Pb_(12)~(1-). Together, the calculated and measured photoelectron spectra show that Pt@Pb _(10)~(1-) and Pt@Pb_(12)~(2-/1-) endohedral complexes maintain their respective D_(4d) and slightly distorted I _h symmetries in the gas phase even for the charge states with open shell character. Aside from the fullerenes, the Pt@Pb_(12)~(2-)endohedral complex is the only bare cluster that has been structurally characterized in the solid state, solution, and the gas phase.

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来源
《Proceedings of the National Academy of Sciences of the United States of America》 |2011年第36期|14757-14762|共6页
作者
Grubisic A.; Wang H.; Li X.Ko Y.-J.Kocak F.S.Pederson M.R.Bowen K.H.Eichhorn B.W.;
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作者单位

Departments of Chemistry and Materials Science, Johns Hopkins University, Baltimore, MD 21218, United States;

Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742, United States;

Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, United States;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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正文语种英语
中图分类自然科学总论;
关键词
Endohedral clusters; Mass spectrometry; Negative ions;

Photoelectron spectroscopic and computational studies of the Pt@Pb _(10)~(1-) and Pt@Pb_(12)~(1-/2-) anions

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