共查询到19条相似文献,搜索用时 171 毫秒
1.
基于密度泛函理论的第一性原理赝势法计算了ZnO极性表面的几何结构和电子结构特性,对比分析了ZnO(0001)和ZnO(0001)表面结构弛豫、能带结构、电子态密度及N吸附ZnO极性表面的形成能情况.计算结果表明: 相对于ZnO(0001)表面,ZnO(0001)表面受结构弛豫影响更加明显,而ZnO(0001)表面完整性更好.相对于体相ZnO结构,ZnO(0001)表面的能带带隙变窄,同时价带顶附近能级非局域性增强使晶体表面的导电性能变得更好;而ZnO(0001)表面的能带带隙变宽,由于O-关键词:
密度泛函理论
第一性原理
ZnO极性表面
N吸附 相似文献
2.
采用基于第一性原理的密度泛函理论平面波超软赝势方法计算了 1/4ML Cs原子吸附 (2 × 2) GaN(0001) 表面的吸附能、能带结构、电子态密度、电荷布居数、功函数和光学性质. 计算发现, 1/4ML Cs 原子在 GaN(0001) 表面最稳定吸附位为 N 桥位, 吸附后表面仍呈现为金属导电特性, Cs原子吸附GaN(0001)表面后主要与表面 Ga 原子发生作用, Cs6s 态电子向最表面 Ga 原子转移, 引起表面功函数下降. 研究光学性质发现, Cs 原子吸附 GaN(0001) 表面后, 介电函数虚部、吸收谱、反射谱向低能方向移动. 相似文献
3.
《原子与分子物理学报》2015,(6)
我们采用密度泛函理论下的平面波赝势方法研究Ba和Sr原子在ZnO(0001)表面的吸附结构和性质,仔细研究了三个吸附位(T_4,H_3和Top).发现Ba和Sr吸附在表面的H3和T4位时,他们之间的结合能相差很小,且这两种金属更易于吸附在表面的T_4位,我们把计算的结果与贵金属在ZnO(0001)表面的吸附行为及前人的实验结果进行了比较,理论上发现Ag和Au易于吸附在ZnO(0001)表面的H3位,而实验上观察到即使在很小吸附比的条件下ZnO(0001)表面上也能形成Cu的团簇结构,这主要是由于Cu和ZnO(0001)表面衬底强的相互作用所致. 相似文献
4.
我们采用密度泛函理论下的平面波赝势方法研究Ba和Sr原子在ZnO(0001)表面的吸附结构和性质,仔细研究了三个吸附位(T4, H3 and Top)。发现Ba和Sr吸附在表面的H3和T4位时,他们之间的结合能相差很小,且这两种金属更易于吸附在表面的T4位,我们把计算的结果与贵金属在ZnO(0001)表面的吸附行为及前人的实验结果进行了比较,理论上发现Ag和Au易于吸附在ZnO(0001)表面的H3位,而实验上观察到即使在很小吸附比的条件下ZnO(0001)表面上也能形成Cu的团簇结构,这主要是由于Cu和ZnO(0001)表面衬底强的相互作用所致。 相似文献
5.
我们采用密度泛函理论下的平面波赝势方法研究Ba和Sr原子在ZnO(0001)表面的吸附结构和性质,仔细研究了三个吸附位(T4, H3 and Top)。发现Ba和Sr吸附在表面的H3和T4位时,他们之间的结合能相差很小,且这两种金属更易于吸附在表面的T4位,我们把计算的结果与贵金属在ZnO(0001)表面的吸附行为及前人的实验结果进行了比较,理论上发现Ag和Au易于吸附在ZnO(0001)表面的H3位,而实验上观察到即使在很小吸附比的条件下ZnO(0001)表面上也能形成Cu的团簇结构,这主要是由于Cu和ZnO(0001)表面衬底强的相互作用所致。 相似文献
6.
构建了一个ZnO沉积在α-Al2O3(0001)表面生长初期的模型,采用基于密度泛函理论的平面波超软赝势法进行了动力学模拟.发现在400,600和800℃的条件下界面原子有不同的扩散能力,因此温度对ZnO/α-Al2O3(0001)表面界面结构以及ZnO薄膜生长初期模式有决定性的影响.在整个ZnO吸附生长过程中,O原子的扩散系数大于Zn原子的扩散系数,O原子的层间扩散对薄膜的均匀生长起着重要作用.进一步从理论计算上证实了ZnO在蓝宝石(0001)上两种生长模式的存在,400℃左右生长模式主要是Zn螺旋扭曲生长,具有Zn六角平面对称特征,且有利于Zn原子位于最外表面.600℃左右呈现为比较规则的层状生长,且有利于O原子位于最外表面.模拟观察到在ZnO薄膜临近Al2O3基片表面处,Zn的空位缺陷明显多于O的空位缺陷.
关键词:
扩散
薄膜生长
2O3(0001)')" href="#">α-Al2O3(0001)
ZnO 相似文献
7.
采用基于密度泛函理论的平面波超软赝势法,计算了TiO2分子在GaN(0001)表面的吸附成键过程、吸附能量和吸附位置. 计算结果表明不同初始位置的TiO2分子吸附后,Ti在fcc或hcp位置,两个O原子分别与表面两个Ga原子成键,Ga-O化学键表现出共价键特征,化学结合能达到7.932-7.943eV,O-O连线与GaN[1120]方向平行,与实验观测(100)[001] TiO2//(0001)[1120]GaN一致. 通过动力学过程计算分析,TiO2分子吸附过程经历了物理吸附、化学吸附与稳定态形成的过程,稳定吸附结构和优化结果一致.
关键词:
GaN(0001)表面
2分子')" href="#">TiO2分子
密度泛函理论
吸附 相似文献
8.
采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对未掺杂ZnO与Co和Mn共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO与Co和Mn共掺杂ZnO的能带结构、电子态密度和光学性质,并进行了详细的分析.计算结果表明,相对于未掺杂ZnO,Co和Mn共掺杂ZnO的禁带宽度有所减小,对紫外-可见光的吸收能力明显增强.
关键词:
ZnO
第一性原理
电子结构
光学性质 相似文献
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11.
基于密度泛函理论第一性原理, 在广义梯度近似下, 研究了表面覆盖度为0.25 ML (monolayer)时硫化氢分子在Fe(100)面吸附的结构和电子性质, 并与单个硫原子吸附结果进行了对比. 结果表明: 硫化氢分子吸附在B2位吸附能最小为-1.23 eV, 最稳定, B1位吸附能最大为-0.01 eV, 最不稳定; 并对硫化氢分子在B1位和B2位吸附后的电子态密度进行了分析, 也表明了吸附在B2位稳定, 且吸附在B2位后硫化氢分子几何结构变化不大; 将硫化氢中硫原子吸附与单个硫原子吸附的电子性质进行了比较, 发现前者吸附作用非常微弱; 同时对吸附后的Fe(100)面进行了对比, 单个硫原子吸附的Fe(100)面电子态密度出现了一系列峰值且离散分布, 生成了硫化亚铁, 表明在硫化氢环境下, 主要是硫化氢析出的硫原子发生了吸附.
关键词:
第一性原理
Fe(100)表面
吸附能
硫化氢 相似文献
12.
A density functional theory study on the adsorption of CO and O2 on Cu-terminated Cu2O (111) surface 下载免费PDF全文
The adsorptions of CO and 02 molecules individually on the stoichiometric Cu-terminatcd Cu20 (111) surface are investigated by first-principles calculations on the basis of the density functional theory. The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of-1.69 eV, whereas the 02 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cul site, and has an adsorption energy of -1.97 eV. From the analysis of density of states, it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate. The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption, and overlaps substantially with bands of the adsorbed CO molecule. There is a broadening of the 2π orbital of the 02 molecule because of its overlapping with the Cu 3d orbital, indicating that strong 3d-2π interactions are involved in the chemisorption of the 02 molecule on the surface. 相似文献
13.
Pd对O吸附在ZnO(0001)面上的影响的第一性原理研究 总被引:2,自引:2,他引:0
本文用第一性原理方法计算了Pd 在ZnO(0001)面上的吸附、Pd对O吸附的影响及Pd替代表面Zn原子能量的变化.结果表明:(1) Pd的吸附位置不随覆盖度变化,Pd稳定吸附位为H3位;(2)Pd在1/4单层吸附时比1个单层吸附时稳定;(3)Pd的存在增强了氧在ZnO(0001)面上的吸附,O原子可以扩散到Pd吸附层的下,Pd处于最上面, 具有催化作用. 相似文献
14.
D. Dimova-Malinovska H. Nichev O. Angelov V. Grigorov M. Kamenova 《Superlattices and Microstructures》2007,42(1-6):123
The influence of Al, Er and H in ZnO thin films (ZnO:Al, ZnO:Er and ZnO:H) deposited by magnetron sputtering at different substrate temperatures, Ts, on their optical, structural and electrical properties was investigated. X-ray diffraction (XRD) analyses show an improvement of the crystalline structure with increasing Ts. The optical band gap, , of the films, from transmission and reflection spectra, ranged from 3.27 to 3.41 eV. The Urbach band tail width was also calculated. Incorporation of Al and Er resulted in a reduced and an increased resistivity, ρ, respectively, and an increase in the Urbach tail width in both cases. However, sputtering in an Ar+H2 gas mixture led to an increase in ρ and an improvement in the structural order of the films. A discussion of the influence of Ts and of Al, Er and H on the properties is presented. 相似文献
15.
César Ortega López William López Pérez Jairo Arbey Rodríguez M. 《Applied Surface Science》2009,255(6):3837-3842
We report first principles calculations to analyze the ruthenium adsorption and diffusion on GaN(0 0 0 1) surface in a 2×2geometry. The calculations were performed using the generalized gradient approximation (GGA) with ultrasoft pseudopotential within the density functional theory (DFT). The surface is modeled using the repeated slabs approach. To study the most favorable ruthenium adsorption model we considered T1, T4 and H3 special sites. We find that the most energetically favorable structure corresponds to the Ru- T4 model or the ruthenium adatom located at the T4 site, while the ruthenium adsorption on top of a gallium atom (T1 position) is totally unfavorable. The ruthenium diffusion on surface shows an energy barrier of 0.612 eV. The resultant reconstruction of the ruthenium adsorption on GaN(0 0 0 1)- 2×2 surface presents a lateral relaxation of some hundredth of Å in the most stable site. The comparison of the density of states and band structure of the GaN(0 0 0 1) surface without ruthenium adatom and with ruthenium adatom is analyzed in detail. 相似文献
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17.
Shyamolina Ghosh Deb Shankar Ray 《The European Physical Journal B - Condensed Matter and Complex Systems》2014,87(3):1-7
Using first-principles calculation, we have studied the properties of a series of M x Co1?x /Co(0001) (M = Pd, Pt) bimetallic surface alloys with atom M ratios from 0.25 to 1.0, then the effect of alloyed M metal on the properties of S adsorbed on these surfaces are discussed. Our calculations show that the alloying of metal Pd, Pt on Co(0001) weakens the S-M (M = Pd, Pt, Co) bond strength compared to monometallic surfaces and the site preference of sulfur atom is dependent on the alloyed metal M and its surface concentration. Moreover, bimetallic surface electronic structure modifications with and without sulfur are analyzed in comparison with clean Co(0001), and the correlation between the sulfur adsorption energy and the bimetallic surface d-band center is presented. 相似文献
18.
基于密度泛函理论的第一性原理计算,对过渡金属Ni晶体与Ni (111)表面的结构和电子性质进行了研究, 并探讨了单个C原子在过渡金属Ni (111)表面的吸附以及两个C原子在Ni(111)表面的共吸附. 能带和态密度计算表明, Ni晶体及Ni (111)表面在费米面处均存在显著的电子自旋极化. 通过比较Ni (111)表面各位点的吸附能,发现单个C原子在该表面最稳定的吸附位置为第二层Ni原子上方所在的六角密排洞位, 吸附的第二个C原子与它形成碳二聚物时最稳定吸附位为第三层Ni原子上方所在的面心立方洞位. 电荷分析表明,共吸附时从每个C原子上各有1.566e电荷转移至相邻的Ni原子, 与单个C原子吸附时C与Ni原子间的电荷转移量(1.68e)相当. 计算发现两个C原子共吸附时在六角密排洞位和面心立方洞位的磁矩分别为0.059μB和 0.060μB,其值略大于单个C原子吸附时所具有的磁矩(0.017μB). 相似文献
19.
M. Nahali 《Molecular physics》2013,111(10):1317-1327
Theoretical study of carbon monoxide adsorption on Si x Ge4 ? x (x = 0–4) nano-clusters has been carried out using advanced hybrid meta density functional method of Truhlar (MPW1B95). MG3 semi-diffuse (MG3S) and correlation consistent valence basis sets with relativistic core potential were employed to improve the results. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational frequency changes occur in the bridge structures while the most stable structures occur when CO adsorbs on one silicon atom in a flat surface. The changes of spin densities arising through bridged structures with higher spin multiplicities were rationalized. Adsorption energies of CO on one Si atom are by far more negative than the corresponding value for on Ge atom, at the highest being nearly ?77 and ?35 kJ mol?1. Comparison was made of adsorbed CO bridging neighbouring and diagonal Si atoms and the former was more stable, having adsorption energy of nearly ?77 kJ mol?1. Flat surfaces adsorb CO more favourably. Exhaustive vibrational frequency analyses were performed to confirm the local minima energy of all optimized structures. 相似文献