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1.
采用平面波超软赝势方法研究了立方相Ag3PO4(111)面的表面能和表面原子弛豫结构.首先对Ag3PO4(111)面的八种不同原子终止结构的体系总能量进行计算,结果表明B种表面模型被证实为最稳定的(111)面原子几何结构.针对该表面结构,探讨了表面能和原子弛豫与模型中原子层数和真空厚度的关系,当原子层数为24层,真空厚度为0.6 nm时,表面能收敛于1.41 J/m2(LDA-CAPZ)和1.39 J/m2(GGA-PBE).表面原子弛豫后,表面两个三配位的Ag原子均向里移动,超过0.06 nm,而表面次层的O原子则均向外移动约0.0042 nm,导致弛豫后暴露在最表面的是O原子,同时表面原子的核外电子向表面内部发生转移,结构趋于稳定.这些结果为进一步深入研究Ag3PO4表面的光催化活性起源提供理论支持.  相似文献   

2.
采用平面波超软赝势方法计算了锐钛矿型TiO2(101)面的表面能和表面原子弛豫结构.首先对TiO2(101)面的6种不同的表面原子终止结构的体系总能量进行了计算,结果表明终止原子为两配位的O原子、次层为五配位的Ti原子的表面结构最为稳定.针对该表面研究了表面能和原子弛豫与模型中原子层数和真空厚度的关系,当原子层数为12层,真空厚度为0.4 nm时,表面能收敛度小于0.01 J/m2.研究发现:表面上两配位的O原子向里移动约0.0012 nm,五配位的Ti原子向里移动约0.0155 nm,弛豫后的Ti-O键长发生了较大变化,核外电荷发生了转移,结构趋于稳定.  相似文献   

3.
采用平面波超软赝势方法计算了锐钛矿型TiO2(101)面的表面能和表面原子弛豫结构.首先对TiO2(101)面的6种不同的表面原子终止结构的体系总能量进行了计算,结果表明终止原子为两配位的O原子、次层为五配位的Ti原子的表面结构最为稳定.针对该表面研究了表面能和原子弛豫与模型中原子层数和真空厚度的关系,当原子层数为12层,真空厚度为0.4nm时,表面能收敛度小于0.01J/m2.研究发现:表面上两配位的O原子向里移动约0.0012nm,五配 关键词: 第一性原理 2')" href="#">TiO2 表面结构 弛豫  相似文献   

4.
舒瑜  张研  张建民 《物理学报》2012,61(1):16108-016108
采用第一性原理赝势平面波方法, 计算并详细分析了面心立方Cu晶体及其 (100), (110) 和 (111) 这3个低指数表面的原子结构、 表面能量及表面电子态密度. 表面能的计算结果表明, Cu (111) 表面的结构稳定性最好, Cu (100) 表面次之, Cu (110)表面的结构稳定性最差. 3个表面的表面原子弛豫量随着层数的增加而逐渐减弱. Cu (110) 表面的最表层原子相对收缩最大, Cu (100)表面次之, Cu (111) 表面的最表层原子相对收缩最小. 表面原子弛豫不仅引起表面几何结构的变化, 而且使表面层原子的电子态密度峰形相对晶体内部发生变化, 这是表面能产生的主要原因, 而Cu (110)表面相对于Cu (100)与Cu (111)表面具有高表面活性的主要原因则源于其表面层原子电子态密度在高能级处的波峰相对晶体内部显著的升高. 关键词: Cu 晶体 表面结构 表面能 态密度  相似文献   

5.
用投影子缀加波和CP分子动力学方法研究了贵金属Cu(001)面的表面结构、弛豫以及O原子的c(2×2)吸附状态. 研究结果得出在这种吸附结构中,O原子与衬底Cu原子之间的垂 直距离约为0069nm,Cu—O键长为0.194nm,功函数约为5.29 eV;吸附O原子形成金属性能带结构,由于Cu—O的杂化作用,在费米能以下约6.7 eV处出现了局域的表面态.用Tersoff-Hamann途径计算了该表面的扫描隧道显微镜图像,并讨论了与实验结果之 间的关系. 关键词: Cu(001)-c(2×2)/O 电子态 STM图像  相似文献   

6.
α-Al2O3(0001)基片表面结构与能量研究   总被引:3,自引:1,他引:2       下载免费PDF全文
对α-Al2O3(0001)晶体表层三种不同终止原子结构的计算模型,在三维周期边界条件下的κ空间中,采用超软赝势平面波函数描述多电子体系.应用基于密度泛函理论的局域密度近似,计算了不同表层结构的体系能量,表明最表层终止原子为单层Al的表面结构最稳定.对由10个原子组成的菱形原胞进行了结构优化,得到晶胞参数值(a0=0.48178nm)与实验报道值误差小于1.3%.进一步计算了超晶胞(2×2)表面弛豫,弛豫后原第2层O原子层成为最表层; 对不同表层O,Al原子最外层电子进行了布居分析,表面电子有更大的概率被定域在O原子的周围,表面明显地表现出O原子的电子表面态.  相似文献   

7.
首次利用原位共沉淀技术成功制备Ag_3PO_4/Ag/Ag_2Mo_2O_7复合光催化剂.所制备Ag_3PO_4/Ag/Ag_2Mo_2O_7纳米复合物由Ag_3PO_4和Ag纳米粒子组装在Ag_2Mo_2O_7纳米线表面.可见光照射下(λ420nm),Ag_3PO_4/Ag/Ag_2Mo_2O_7复合物表现出优异的光催化性能,其光催化活性较Ag_3PO_4、Ag_2Mo_2O_7及Ag_3PO_4/Ag_2Mo_2O_7样品有较大提高.结果表明,Ag_3PO_4/Ag/Ag_2Mo_2O_7光催化性能提高的原因是Ag_3PO_4/Ag负载使催化剂比表面积的增加、可见光吸收范围增大,同时由于生成Ag_3PO_4/Ag/Ag_2Mo_2O_7三元异质结构有效抑制了光生电子空穴对的复合.  相似文献   

8.
《物理学报》2005,54(1):317-322
用全势缀加平面波加局域轨道(APW+lo)的方法计算了六方GaN及其非极性(1010)表面的原子及电子结构.计算出的六方GaN晶体结构参数晶格常数和体积弹性模量与实验值符合得很好.用平板超原胞模型来计算GaN(1010)表面的原子与电子结构,结果表明表面顶层原子发生键长收缩并扭转的弛豫特性.表面阳离子向体内移动,趋向于sp2平面构形;而表面阴离子向体外移动,趋向于锥形的p3构形.弛豫后,表面实现由半金属性向半导体性的转变.并且,表面电荷发生大的转移,参与表面键的重新杂化,使得表面原子的离子性减弱共价性增强,认为这就是表面原子键收缩并旋转的原因.  相似文献   

9.
易泰民  邢丕峰  杜凯  郑凤成  杨蒙生  谢军  李朝阳 《物理学报》2012,61(8):88103-088103
理论和实验研究表明,纳米厚度周期调制的贫铀(DU)/Au多层膜材料具有高效的激光X射线转换效率. 采用交替磁控溅射制备纳米厚度的DU/Au平面多层周期结构,通过白光干涉仪、扫描电子显微镜、 X射线光电子能谱对DU/Au多层膜的几何参数、表面形貌、成分以及界面形貌进行表征.实验结果表明: 8 nm为Au连续成膜的厚度阈值,结合理论计算最优化原子配比,选取DU层厚度为30 nm、 Au层厚度为8 nm的调制周期结构;实测周期厚度为37 nm;扫描电子显微镜照片显示DU/Au分层明显; X射线光电子能谱深度刻蚀分析表明DU/Au界面处存在扩散, DU, Au, O三者原子比为73:26:1; 由于团簇效应, Au原子4f电子结合能向高能端移动,没有观察到DU相应的电子结合能移动现象.  相似文献   

10.
陈璐  李烨飞  郑巧玲  刘庆坤  高义民  李博  周长猛 《物理学报》2019,68(5):53101-053101
采用基于密度泛函理论的第一性原理系统研究了B2-和B19'-NiTi合金所有低指数表面的表面能、表面结构稳定性、表面电子结构等性质.计算结果表明两种NiTi合金所有低指数表面的原子弛豫主要集中在表面2-3个原子层,且以Ti原子为终止原子表面构型的原子振荡最为剧烈,Ni和Ti原子共同终止表面构型的原子振荡最小;价电荷密度沿着表面构型向真空层方向快速衰减;表面能计算结果显示其与配位数成反相关.B2-和B19'-NiTi合金的非密排且非化学计量比表面的表面能取决于Ti的化学势,表面能数值较高;而密排面的表面构型符合化学计量比,其表面能较低,表现出卓越的化学稳定性;其中以B2-NiTi(101)密排面的表面稳定性最优.  相似文献   

11.
The kinetics of surface segregation in ordering alloys are studied with the help of a multilayer model in slabs of different thicknesses. The time evolution of the concentrations of atomic layers perpendicular to the (100) planes of an AB-type BCC ordering alloy (CoFe) are calculated. As a result of the competition between the surface segregation of A atoms and ordering in the bulk, a metastable configuration with two anti-phase boundaries (APB) inside the slab, with odd numbers of layers, was obtained if we started from an ordered initial state with B atoms on the free surfaces (B-termination). The effect of the temperature was also investigated for a slab with 41 layers and from the calculation of the free energies of the metastable and stable states it was shown that the metastable state can exist below T1 = 0.95Tc, where Tc is the critical temperature of the order-disorder transition in bulk. It was obtained that T1 decreases with decreasing thickness of the slab, while the difference of free energies of the metastable and stable states slightly increases. The effect of the slab thickness is a typical size effect: the time necessary to reach the steady state decreases with decreasing number of layers.  相似文献   

12.
The computational formalism of the full-potential all-electron linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method has been employed to study the relaxation of the δ-Pu(1 1 1) surface and the consequent effects for atomic adsorption of C, N, and O atoms on this surface. The underlying theoretical principle is the generalized gradient approximation to density functional theory (GGA-DFT) and the surface was modeled by a five-layer slab with a (2×2) surface unit cell. Upon relaxation of the slab, the interlayer separation between the surface and the subsurface layers expanded by 7.1% with respect to the bulk interlayer separation, while the separation between the subsurface and central layers expanded by 0.4%. To study adsorption on the surface, the adatoms were allowed to approach the surface at four high symmetry adsorption sites, namely, the top, bridge, hollow FCC, and hollow HCP sites, the adlayer structure corresponding to a coverage of 0.25 of a monolayer in all cases. The hollow FCC adsorption site was found to be the most stable site for C and N with chemisorption energies of 6.420 and 6.549 eV, respectively, while the hollow HCP adsorption site was found to be the most stable site for O with a chemisorption energy of 7.858 eV. The respective distances of the C, N, and O adatoms from the surface were found to be 1.22, 1.09, and 1.22 Å. The work function and net magnetic moments, respectively, increased and decreased in all cases upon chemisorption compared with the bare δ-Pu(1 1 1) surface. The electronic structure of the interactions between the adsorbates and the substrate is discussed in detail.  相似文献   

13.
High-resolution images of the vacuum oxide surface atomic structure of Ag111-p(4x4)-O reveal large terraces of a perfect (4x4) reconstruction. Under certain conditions, the surface Ag atoms at the interface between the reconstructed oxide layer and the underlying Ag111 lattice are also imaged, providing the structural registry. Scanning tunneling microscopy simulations reveal a strong sensitivity to structure and comparison with the experimental images, therefore providing an atom-by-atom model for the entire metal-oxide-vacuum structure.  相似文献   

14.
The (001) surface multilayer relaxation results calculated by the modified embedded atom method (MEAM) show that Ni, Al, Rh and Ir (001) surface are ‘anomalous’ outward relaxation, while Cu, Ag, Au, Pd, Pt and Pb (001) surface are inward relaxation. For the inward relaxation metals, the relaxation between the first two layers increase for the 3d, 4d and 5d metals at the same column in the periodic table, successively. The expansion (contraction) between the first two layers at fcc (001) surfaces is accompanied by the decrease (increase) in the electronic density at the lattice of the first two layers. The surface energies results show that the surface energies decrease for all fcc (001) surfaces due to relaxation, whereas the changes not more than 5%.  相似文献   

15.
The role of the In/Si(111)-(4 x 1)-In surface as an atomic-scale geometrical template for the growth of Ag thin films is clarified by scanning tunneling microscopy and low energy electron diffraction. Low-temperature grown Ag films are found to have stripe structures with a transverse periodicity equal to that of indium chains of the In/Si(111)-(4 x 1)-In. The stripes exhibit a structural transformation at the thickness of 6 monolayers (ML); this relaxation allows the stripes to persist up to a thickness as large as 30 ML (approximately = 7 nm) while maintaining their mean periodicity. We attribute this stability to a coincidental matching of the periodicity and the corrugation amplitude between the Ag film and the substrate, which is realized by periodic insertion of stacking faults into a Ag fcc crystal.  相似文献   

16.
α-Al2O3(0001)基片表面结构与能量研究   总被引:5,自引:1,他引:4       下载免费PDF全文
对α-Al2O3(0001)晶体表层三种不同终止原子结构的计算模型, 在三维周期边界条件下 的κ空间中,采用超软赝势平面波函数描述多电子体系.应用基于密度泛函理论的局域密度 近似,计算了不同表层结构的体系能量,表明最表层终止原子为单层Al的表面结构最稳定. 对由10个原子组成的菱形原胞进行了结构优化,得到晶胞参数值(a0=0.48178n m)与实验 报道值误差小于1.3%.进一步计算了超晶胞(2×2)表面弛豫,弛豫后原第2层O原子层成为最 表层; 对不同表层O,Al原子最外层电子进行了布居分析,表面电子有更大的概率被定域在 O原子的周围,表面明显地表现出O原子的电子表面态. 关键词: 2O3(0001)')" href="#">α-Al2O3(0001) 超软赝势 表面结构 表面态  相似文献   

17.
Geometric structure, atomic vibrations and atomic charges and their thermally induced fluctuations have been calculated as a function of depth in, and thickness of, rutile TiO2(1 1 0) slabs, within the framework of the variable-charge potential of Swamy and Gale [V. Swamy, J.D. Gale, Phys. Rev. B 62 (2000) 5406] at 300 K. Molecular dynamics simulations and lattice dynamics calculations were performed with a 2D periodic slab model for slab thicknesses between 3 and 11 triple layers (approximately 9-35 Å). Odd-even oscillations with respect to the number of slab layers are found for the surface relaxation for very thin slabs, and for the (slowly converging) rumpling in the middle of the slab. The Ti and O atomic charges in the outermost three atomic layers differ from the rest of the slab (they are less ionic); the thermal vibrations do not alter this picture. The atomic mean-square amplitudes are some 50% larger (more for O, less for Ti) at the surface than in the middle of the slab and decay rather slowly to the bulk values. Comparisons with the results of a rigid-ion potential for titania [M. Matsui, M. Akaogi, Mol. Simul. 6 (1991) 238] are presented for non-electronic properties.  相似文献   

18.
An initial stage of InN growth on cubic zirconia (111) substrates has been investigated using first‐principles calculations based on density functional theory (DFT). We have evaluated adsorption energies of indium and nitrogen atoms on cubic zirconia (111) surfaces, and have found that the differences in the adsorption energies of the indium atoms at various adsorption sites were small, indicating that the migration of the indium atoms on zirconia (111) surfaces occurs readily. On the other hand, we have found that the differences in the adsorption energies of the nitrogen atoms at various adsorption sites were large, implying that the nitrogen atoms tend to stay at the stable site with the largest adsorption energy, which was identified as the O–Zr bridge site. These results suggest that the first layer of InN films is the nitrogen layer. In addition, we have found that the energetically favorable arrangement is comprised of InN(0001)//cubic zirconia (111) and InN $ [11\bar 20] $ //cubic zirconia $ [1 \bar 10], $ which is quite consistent with previously obtained experimental data. Furthermore, the hybridization effect between N 2p and O 2p plays a crucial role in determining the interface structure for the growth of InN on cubic zirconia (111) surfaces. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

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