采用密度泛函理论研究了M(M=In,Ir)原子修饰的M-Au(111)合金表面的稳定性,并选其最优模型探讨了合金表面的活性及其对巴豆醛的吸附。合金的几何构型、形成能和结合能等性质表明,In-Au(111)面的稳定性随In原子的间距增大而提高,Ir-Au(111...采用密度泛函理论研究了M(M=In,Ir)原子修饰的M-Au(111)合金表面的稳定性,并选其最优模型探讨了合金表面的活性及其对巴豆醛的吸附。合金的几何构型、形成能和结合能等性质表明,In-Au(111)面的稳定性随In原子的间距增大而提高,Ir-Au(111)面的稳定性随Ir原子的间距增大而降低。对于巴豆醛在MAu(111)面上的吸附,当其通过C=O吸附于合金表面的TopM位时,吸附能最大,吸附构型最稳定。从巴豆醛的结构变化、态密度、差分电荷密度以及Mulliken电荷布居等分析可以看出,稳定吸附构型的巴豆醛分子形变较大,电荷转移明显。其中,位于-7.04 e V至费米能级处的p、d轨道杂化,对体系的吸附具有重要贡献。分析比较In-Au(111)面与Ir-Au(111)面,发现后者的配体效应更佳,不仅具有更高的稳定性和活性,而且对于巴豆醛具有更强的吸附力。此外,相比于改性前的Au(111)面,M原子的修饰明显提升了金属表面的稳定性及吸附能力。展开更多
This work traces the historical development and impact of political Islam on international relations （IR） from the last century to date. In this article the author asserts that understanding the rise of political Is...This work traces the historical development and impact of political Islam on international relations （IR） from the last century to date. In this article the author asserts that understanding the rise of political Islam at the world＇s stage and IR generally can be genealogically traced to two interrelated developments： the rise of the Muslim Brotherhood （MB） in Egypt since 1928 as a social and political movement against the growing Western influence in the Islamic World after the collapse of the ottoman empire; and the development of the post-World War II IR theories, and practices which provided the basis of the political, military, and security doctrines of the United States and its allies which proved its lack of reliability and validity, particularly as related to the Muslim World, and the role of religion within the Muslim states and place of religion in global politics.展开更多
文摘采用密度泛函理论研究了M(M=In,Ir)原子修饰的M-Au(111)合金表面的稳定性,并选其最优模型探讨了合金表面的活性及其对巴豆醛的吸附。合金的几何构型、形成能和结合能等性质表明,In-Au(111)面的稳定性随In原子的间距增大而提高,Ir-Au(111)面的稳定性随Ir原子的间距增大而降低。对于巴豆醛在MAu(111)面上的吸附,当其通过C=O吸附于合金表面的TopM位时,吸附能最大,吸附构型最稳定。从巴豆醛的结构变化、态密度、差分电荷密度以及Mulliken电荷布居等分析可以看出,稳定吸附构型的巴豆醛分子形变较大,电荷转移明显。其中,位于-7.04 e V至费米能级处的p、d轨道杂化,对体系的吸附具有重要贡献。分析比较In-Au(111)面与Ir-Au(111)面,发现后者的配体效应更佳,不仅具有更高的稳定性和活性,而且对于巴豆醛具有更强的吸附力。此外,相比于改性前的Au(111)面,M原子的修饰明显提升了金属表面的稳定性及吸附能力。
基金China Postdoctoral Science Foundation(20070410335)Jiangsu Postdoctoral Research Funds (0701024C)International cooperation Program for Excellent Lecturers by Shandong Provincial Education Department
文摘This work traces the historical development and impact of political Islam on international relations （IR） from the last century to date. In this article the author asserts that understanding the rise of political Islam at the world＇s stage and IR generally can be genealogically traced to two interrelated developments： the rise of the Muslim Brotherhood （MB） in Egypt since 1928 as a social and political movement against the growing Western influence in the Islamic World after the collapse of the ottoman empire; and the development of the post-World War II IR theories, and practices which provided the basis of the political, military, and security doctrines of the United States and its allies which proved its lack of reliability and validity, particularly as related to the Muslim World, and the role of religion within the Muslim states and place of religion in global politics.
