Exploring the hydrogen absorption into Pd–Ir nanoalloys supported on carbon

Journal of Nanoparticle Research - Copper/silver core/shell nanopowders with different metal ratio have been elaborated by electrochemistry (ultrasound-assisted electrolysis followed by a...     

The influence of the composition of eight-atom Pt–Ir clusters on the magnetic properties

The energetic stability, electronic structure and magnetic properties of Pt_8–nIr_n clusters have been investigated by employing the spin-polarised generalised gradient approximation. The cubic structure is expected to be the effective building block in Ir-rich clusters after optimisation extensively. The average binding energy of all the clusters presents the linear increment trend with iridium atoms, due to the stronger interaction between Ir atoms than Pt atoms. Bader charge analysis shows how tiny charge transfers from iridium to platinum. The atomic moments of Ir are larger than that of Pt, and the Ir-rich clusters show greater moments than the Pt-rich cluster, with the exception of Ir₈ and Ir₇Pt. A unique magnetic property is found in the Pt₄Ir₄ cluster, where two Pt atoms show antiferromagnetic alignment and the other atoms are found to be aligned ferromagnetically.     

Fabrication and properties of silicene and silicene–graphene layered structures on Ir(111)

Silicene, a two-dimensional(2D) honeycomb structure similar to graphene, has been successfully fabricated on various substrates. This work will mainly review the syntheses and the corresponding prope√rties o√f silicene and√ silice√ne–graphene layered structures on Ir(111) substrates. For silicene on Ir(111), the buckled(3 ×3) silicene/(7 ×7)Ir(111) configuration and its electronic structure are fully discussed. For silicene–graphene layered structures, silicene layer can be constructed underneath graphene layer by an intercalation method. These results indicate the possibility of integrating silicene with graphene and may link up with potential applications in nanoelectronics and related areas.     

Multi-oriented moiré superstructures of graphene on Ir(111): experimental observations and theoretical models

Six types of moiré superstructures of graphene on Ir(111) with different orientations (labeled as R0, R14, R19, R23, R26 and R30) are investigated by low-energy electron diffraction, scanning tunneling microscopy and first-principles calculations. The moiré superstructure of R0 graphene has remarkable diffraction spots and deeper corrugation than that of the other superstructures. A high-order commensurate (HOC) method is applied to produce a list of all possible graphene moiré superstructures on Ir(111). Several useful structural data including the precise matrices of the moiré patterns are revealed. Density functional theory based first-principles calculations that include van der Waals interactions reveal the differences of the geometric environment and electronic structures of carbon atoms with respect to the underlying Ir(111) lattices for all the observed moiré patterns. The further calculations of electronic properties at the graphene-Ir interfaces show that the electron transfers for all superstructures are small and of the same order of magnitude, which demonstrates a weak interaction between graphene and the Ir(111) substrate, leading to the coexistence of multi-oriented moiré superstructures.     

Ar adsorptions on Al （111） and Ir （111） surfaces： a first-principles study

We investigate the adsorptions of Ar on Al (111) and Ir (111) surfaces at the four high symmetry sites,i.e.,top,bridge,fcc-and hcp-hollow sites at the coverage of 0.25 monolayer (ML) using the density functional theory within the generalized gradient approximation of Perdew,Burke and Ernzerhof functions.The geometric structures,the binding energies,the electronic properties of argon atoms adsorbed on Al (111) and Ir (111) surfaces,the difference in electron density between on the Al (111) surface and on the Ir (111) surface and the total density of states are calculated.Our studies indicate that the most stable adsorption site of Ar on the Al (111) surface is found to be the fcc-hollow site for the (2 × 2) structure.The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML.For the Ar adsorption on Ir (111) surface at the same coverage,the most favourable site is the hcp-hollow site,with a corresponding binding energy of 0.493 eV.The total density of states (TDOS) is analysed for Ar adsorption on Al (111) surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s,3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital.For Ar adsorption on Ir (111) surface,the conclusion is that the main interaction in the process of Ar adsorption on Ir (111) surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.     

NH_3在Ir(211)和Ir(221)表面吸附的第一性原理计算

采用密度泛函理论,结合周期性平板模型,研究了NH_3在Ir(211)和Ir(221)表面上的吸附行为.计算结果显示,在Ir(211)、(221)两个面上,NH_3的优势吸附位皆为脊上的top位,吸附能均达到1.0 eV以上,都为化学吸附.电子结构计算结果表明,NH_3通过其N原子的2p_z轨道与底物金属Ir的5d_z~2轨道混合吸附于表面.     

第一性原理研究Ir的热力学和弹性性质

基于准谐近似理论,运用第一性原理投影缀加波方法研究了Ir的热力学和弹性性质,得到Ir的声子谱、状态方程、热容、熵、焓和线膨胀系数,以及弹性常数、弹性模量、剪切模量和杨氏模量随温度的变化关系. 结果表明,计算的Ir声子谱和有限的实验测量结果一致;考虑电子对体系自由能贡献后计算的热容、熵、焓和线膨胀系数与实验值符合较好;在2600K时,Ir的电子定压热容占总定压热容的17%,因此在高温时电子对Ir定压热容的贡献是不能忽略的;理论预测的Ir室温下的弹性常数、弹性模量、剪切模量、杨氏模量和实验值测量值基本吻合,并随温度的增加而逐渐减小.     

Ir配合物染料调节有机发光二极管发光特性

为了研究有机发光二极管(OLED)中发光特性与材料能带结构的关系,把不同的Ir配合物染料掺杂到结构相同的OLED器件中。OLED结构为ITO/NPB/CBP∶染料/TPBi/Mg∶Ag/Ag,染料分别为Ir(MDQ)2(acac)、Ir(ppy)3和Firpic。实验表明,这3种染料对应的掺杂器件分别发红光、绿光和蓝光。3个器件的阈值电压基本一致((6为了研究有机发光二极管(OLED)中发光特性与材料能带结构的关系,把不同的Ir配合物染料掺杂到结构相同的OLED器件中。OLED结构为ITO/NPB/CBP:染料/TPBi/Mg:Ag/Ag,染料分别为Ir(MDQ)₂(acac)、Ir(ppy)₃和Firpic。实验表明,这3种染料对应的掺杂器件分别发红光、绿光和蓝光。3个器件的阈值电压基本一致((6±0.1) V),但是,在100 cd/m²亮度下,绿光器件外量子效率最高(7.64%),蓝光器件外量子效率(5.65%)与绿光相近,红光器件外量子效率最低(2.75%)。分析认为,由于染料的掺杂浓度低,器件结构和载流子传输特性变化小,因而掺杂对阈值电压影响小;CBP与掺杂染料间存在能量转移,红色染料能级差小,非辐射跃迁几率大,发光效率最低;相比于绿光,蓝色染料能级差大,跃迁几率小,因此发光效率比绿光低。实验还发现,染料的发光波长与其能级差相比有红移现象,分析认为,这是由激发态能量振动弛豫和系间窜越过程形成的。     

高压下Ir2P晶体结构预测与物理性质

在压强为0～100 GPa范围内,运用CALYPSO结构搜索技术,结合基于密度泛函理论中的第一性原理方法,对Ir_2P晶体进行结构预测,并对预测出的晶体结构和物理性质进行细致的研究。在常压下,预测得出α-Ir_2P相具有立方结构,其空间群为Fm3m,与实验所得结构一致;压强为86.4 GPa时,发生结构相变,由α-Ir_2P相转变为β-Ir_2P相,为四方结构,其空间群为I4/mmm。在相变过程中,晶体体积发生坍塌,并且出现不连续变化的一级相变。电子性质计算表明,86.4 GPa时,预测的β-Ir_2P相中导带和价带在费米面附近发生交叠,表明其结构具有金属性质;电子局域函数计算表明,β-Ir_2P相具有丰富的化学键,包括极性共价键、金属键和离子键;Bader电荷转移计算得出,由于Ir原子具有较强的电负性,β-Ir_2P相中每个P原子向每个Ir原子电荷转移0.19e。     

第一性原理研究Ir的热力学和弹性性质

基于准谐近似理论,运用第一性原理投影缀加波方法研究了Ir的热力学和弹性性质,得到Ir的声子谱、状态方程、热容、熵、焓和线膨胀系数,以及弹性常数、弹性模量、剪切模量和杨氏模量随温度的变化关系.结果表明,计算的Ir声子谱和有限的实验测量结果一致;考虑电子对体系自由能贡献后计算的热容、熵、焓和线膨胀系数与实验值符合较好;在2600 K时,Ir的电子定压热容占总定压热容的17％,因此在高温时电子对Ir定压热容的贡献是不能忽略的;理论预测的Ir室温下的弹性常数、弹性模量、剪切模量、杨氏模量和实验值测量值基本吻合,并随温度的增加而逐渐减小.     

电子束蒸发沉积Ir膜真空紫外反射特性

Ir是一种重要的真空紫外反射材料,在太阳物理、宇宙物理、生命科学、大气物理、同步辐射等方面有着十分重要的应用.对电子束蒸发沉积Ir膜在真空紫外波段的反射特性进行了系统的理论和实验研究.根据吸收材料基底上单层金属膜数学计算模型,对不同基片上各种厚度的Ir膜真空紫外反射率进行了优化计算.根据计算和前期实验结果,采用电子束蒸发方法,在石英、K9玻璃基片上沉积了不同厚度的Ir膜,在入射波长120 nm处获得了近30%正入射反射率,对应的Ir膜厚度为12 nm.过厚或过薄均不利于Ir膜反射率的提高.经退火处理后,Ir膜中张应力有所释放但并未消除,同时晶粒平均尺寸显著增大,反射率下降.     

A193Ir Mössbauer study of Pt−Ir catalysts prepared by impregnantion of silica with H2MCl6

The state of iridium on Pt?Ir catalysts prepared by impregnation of amorphous silica with H₂IrCl₆ and H₂PtCl₆ was studied by¹⁹³Ir Mössbauer spectroscopy after different steps of preparation. The Ir is adsorbed in its trivalent state, presumably as [IrCl₆]^3?. Calcination in air at 450°C converts this to IrO₂. The metallic clusters formed by subsequent reduction in H₂ at 200°C show a strong tendency towards segregation of Ir and Pt and re-oxidize partially when exposed to air at ambient temperature. In both respects the behaviour is similar to that of samples prepared by co-exchange from [Ir(NH₃)₅Cl]Cl₂ and Pt(NH₃)₄Cl₂. H₂O.     

Hyperfine structure of six low-lying fine structure levels of191Ir and193Ir and the191Δ s 193 hyperfine anomaly

The hyperfine interaction constantsA andB of six low-lying metastable fine structure states of the two iridium isotopes¹⁹¹Ir and¹⁹³Ir and the electronicg-factors of these levels have been measured using the atomic-beam magnetic-resonance method. From the values of the magnetic-dipole interaction constantsA, corrected for off-diagonal perturbations, we extracted the hyperfine anomaly of a pure 6s-electron state:¹⁹¹ Δ _s ¹⁹³ =0.64(7)%. Using nonrelativistic approximations for the effective radial parameters the nuclear electric-quadrupole moments were obtained:Q(¹⁹¹Ir) = 0.81(21)b,Q(¹⁹³Ir)=0.73(19)b     

离子束溅射沉积Ir膜真空紫外反射特性研究

根据吸收材料基底上单层金属膜数学计算模型,对不同基片上各种厚度的Ir膜真空紫外反射率进行了优化计算.采用离子束溅射沉积技术,在石英、K9玻璃和Si基片上沉积了不同厚度的Ir膜,研究了基片、表面厚度、离子束能量及镀后热处理对Ir膜反射率的影响,在波长120 nm处获得了近30％正入射反射率.     

探秘Ir（111）表面的硅烯结构

Ir(111)表面制备的硅烯(STM图像，模拟的STM图像和弛豫原子模型)。该研究成果提供了一种新的制备高质量硅烯的方法，相关结果发表在Nano Letters，2013，13：685上。被Nature引用报道[Nature，2013，495：152]，指出该工作是制备硅烯的又一种途径，是目前国际上报道的制备硅烯的三种方法之一。Ir(111)表面制备的硅烯(STM图像，模拟的STM图像和弛豫原子模型)。该研究成果提供了一种新的制备高质量硅烯的方法，相关结果发表在Nano Letters，2013，13：685上。被Nature引用报道[Nature，2013，495：152]，指出该工作是制备硅烯的又一种途径，是目前国际上报道的制备硅烯的三种方法之一。     

形变双奇核180Ir的高自旋态实验研究

利用15 4 Sm( 31P ,5nγ) 180 Ir反应产生并研究了双奇核180 Ir的高自旋态 .实验中进行了180 Ir核的在束γ测量 ,包括γ射线的激发函数测量、X γ和γ γ符合测量 ,首次建立了双奇核180 Ir由 5个转动带构成的能级纲图 .依据从实验数据中提取出的带内B(M1 ) /B(E2 )值与理论计算值的比较 ,以及相邻双奇核的带结构特征 ,给出了转动带的准粒子组态 .在推转壳模型的理论框架中 ,定性地讨论了转动带结构特征的组态依赖性