Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum

H. Wei; J.J. Liang; B.Z. Sun

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Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum

机译：Ru在NiAl中的位置偏爱和含Ru的NiAl的价带结构：第一性原理研究和光电子能谱

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The site preference of Ru in NiAl was studied using first-principles calculations. The calculation of formation energies indicated that the site preference of Ru was on the Ni sites. The valence band (VB) structures of the NiAl alloys were investigated by photoelectron spectroscopy. The VB spectra of the NiAl-Ru alloy was shifted away from the Fermi level so that the Ni d-band centroid moved to a higher energy by 7.77 eV as Ru was added. Such a shift revealed that the Ni-Ru interactions gave a significant contribution to the VB structure of the NiAl-Ru alloy.

机译：使用第一性原理研究了Ru在NiAl中的位点偏好。形成能的计算表明，Ru的位点偏爱在Ni位点上。用光电子能谱研究了NiAl合金的价带（VB）结构。 NiAl-Ru合金的VB光谱从费米能级移开，因此当添加Ru时，Ni d-带质心向更高的能量移动了7.77 eV。这种变化表明，Ni-Ru相互作用对NiAl-Ru合金的VB结构起了重要作用。

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《Philosophical Magazine Letters》 |2010年第4期|共8页
作者
H. Wei; J.J. Liang; B.Z. Sun;
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正文语种 eng
中图分类物理学;
关键词
NiAl-Ru alloys; valence band structure; Auger electron spectroscopy (AES);

机译：NiAl-Ru合金;价带结构;俄歇电子能谱（AES）;

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1. Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum [J] . H. Weiab* J.J. Lianga B.Z. Sunc Q. Zhenga X.F. Suna P. Pengd M.S. Darguschb amp, X. Yaoe Philosophical Magazine Letters . 2010,第4期

机译：钌在NiAl中的位置偏好和含Ru的NiAl的价带结构：第一性原理研究和光电子能谱
2. Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum [J] . H. Wei, J.J. Liang, B.Z. Sun Philosophical Magazine Letters . 2010,第4期

机译：Ru在NiAl中的位置偏爱和含Ru的NiAl的价带结构：第一性原理研究和光电子能谱
3. Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum [J] . H. Wei, J. J. Liang, B. Z. Sun, Applied Physicsletters . 2009,第23期

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4. First-principle study of electronic structure and stability of Ru_(1-x)Pd_xZr [C] . You-Cai Yang, Ming Xie, Ji-Ming Zhang International Forum on Materials Science and Industrial Technology . 2013

机译：第一原理研究电子结构和ru_（1-x）pd_xzr的稳定性
5. The structure and reactivity of a series of high-valent oxo complexes of Ru and Mn: Ru(III)-mediated catalytic oxygenation of triphenylphosphine, characterization of binuclear Mn(III,III) and Mn(III,IV) dimers, and mononuclear iron(III) and iron(IV). [D] . Fackler, Nathanael L. P. 1997

机译：Ru和Mn的一系列高价羰基配合物的结构和反应性：Ru（III）介导的三苯膦催化氧化，双核Mn（III，III）和Mn（III，IV）二聚体的表征以及单核铁（III）和铁（IV）。
6. Novel Unsymmetrical Ru(III) and Mixed-valence Ru(III)/Ru(II)Dinuclear Compounds Related to the Antimetastatic Ru(III) Drug NAMI-A [O] . B. Serli, E. Iengo, T. Gianferrara, 2001

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7. Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum [O] . Wei, H., Liang, J. J., Sun, B. Z., 2009

机译：Re在NiAl中的位置偏爱和含Re的NiAl的价带结构：第一性原理研究和光电子能谱
8. Ru3(CO)12 and Mo(CO)6 adsorbed on Ru(001) and Au/Ru: An infrared reflection-absorption study [R] . Malik, I. J., Hrbek, J. 1990

机译：吸附在Ru（001）和au / Ru上的Ru3（CO）12和mo（CO）6：红外反射吸收研究

Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum

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