| Structure and Stability of P1Om Cages and Their Highly Charged Protonated Clusters P1OmHn^（n＋）：Insight from Density Functional Calculations |
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| 引用本文： | 朱纯,曹泽星.Structure and Stability of P1Om Cages and Their Highly Charged Protonated Clusters P1OmHn^（n＋）：Insight from Density Functional Calculations[J].结构化学,2012(5):645-654. |
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| 作者姓名： | 朱纯 曹泽星 |
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| 作者单位： | [1]School of Chemistry and Chemical Engineering, Guizhou University, Cruizhou 550025, China [2]State Key Laboratory of Physical Chemistry oJ Sottct b＇urJaces ana rujtan rrovmc~ut ~ey Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University; Xiamen 360015, China |
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| 基金项目： | Supported by the National Natural Science Foundation of China （21133007 and 20873105）; the Ministry of Science and Technology （2011CB808504 and 2012CB214902） |
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| 摘 要： | Density functional calculations are used to determine structural and electronic properties of P4,P4O6,P4O10,P20O30 and P20O50 clusters and their protonated derivatives.These oxygen-rich phosphorus oxides are predicted to have relatively high stabilities with respect to their components P4 and O2,and their unsaturated P and end-on O atoms as the proton acceptor can accommodate multiple protons to generate highly positively charged cationic clusters,such as P20O30H1010+.Calculations indicate that P4O6 and P20O30 have higher reactivity toward the proton capture than the P4,P4O10 and P20O50 clusters,and the most stable protonated clusters among these different series of cationic clusters are P4H22+,P4O6H22+,P4O10H33+,P20O30H44+ and P20O50H44+,respectively.The cage skeleton of the phosphorus oxide clusters shows high stability for the consecutive protonation,and the unsymmetrical stretching of the skeletal P-O bond and the wagging mode of P-H coupled with the P-O bond stretching have strong adsorptions.These computational findings are useful for further experimental and theoretical studies of novel phosphorus oxide clusters and their highly positively charged derivatives.
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| 关 键 词： | phosphorus oxide clusters DFT calculations protonation |
Structure and Stability of P1Om Cages and Their Highly Charged Protonated Clusters P1OmHn^（n＋）：Insight from Density Functional Calculations |
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| ZHU Chuna; CAO Ze-Xing.Structure and Stability of P1Om Cages and Their Highly Charged Protonated Clusters P1OmHn^（n＋）：Insight from Density Functional Calculations[J].Chinese Journal of Structural Chemistry,2012(5):645-654. |
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| Authors: | ZHU Chuna; CAO Ze-Xing |
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| Institution: | ZHU Chuna; CAO Ze-Xing; a. (School of Chemistry and Chemical Engineering, Cruizhou University, Cruizhou 550025, China; b.State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, China) |
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| Abstract: | Density functional calculations are used to determine structural and electronic properties of P4,P4O6,P4O10,P20O30 and P20O50 clusters and their protonated derivatives.These oxygen-rich phosphorus oxides are predicted to have relatively high stabilities with respect to their components P4 and O2,and their unsaturated P and end-on O atoms as the proton acceptor can accommodate multiple protons to generate highly positively charged cationic clusters,such as P20O30H1010＋.Calculations indicate that P4O6 and P20O30 have higher reactivity toward the proton capture than the P4,P4O10 and P20O50 clusters,and the most stable protonated clusters among these different series of cationic clusters are P4H2……2＋,P4O6H2^2＋,P4O10H3^3＋,P20O30H4^4＋ and P20O50H4^4＋,respectively.The cage skeleton of the phosphorus oxide clusters shows high stability for the consecutive protonation,and the unsymmetrical stretching of the skeletal P-O bond and the wagging mode of P-H coupled with the P-O bond stretching have strong adsorptions.These computational findings are useful for further experimental and theoretical studies of novel phosphorus oxide clusters and their highly positively charged derivatives. |
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| Keywords: | phosphorus oxide clusters DFT calculations protonation |
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