The interaction of NO with a Ni (111) surface was studied by means of LEED, AES, UPS and flash desorption spectroscopy. NO adsorbs with a high sticking probability and may form two ordered structures (c4 × 2 and hexagonal) from (undissociated) NO ad. The mean adsorption energy is ...
从菜单栏中选择Build | Surfaces | Cleave Surface选项,打开 Cleave Surface对话框。 将 Cleave plane (h k l)变为1 1 1然后点击TAB键。增加 Fractional Thickness到6.0,然后点击TAB键。点击Cleave按钮然后关闭对话框。 确定结构中层的数目来使得计算中Ni(111)表面的深度比模拟过程中所用的非键截断距离要大。截断...
关键词:乙烷;Ni(111)表面;吸附;密度泛函理论;过渡态 中图分类号:O641;0647 EthaneAdsorptionandDecompositiononNi(1l1)Surface ZHANGFu.LanLILai—Cai,TIANAn.Min. fCollegeofChemistryandMaterialScience,SichuanNormalUniversity,Chengdu610066,P足China; 2DepartmentofChemistry,YangtzeNormalUniversity,Fuling408003.Chongqin...
Pb ∕ Ni ( 111 ) surface phases were investigated by angle-resolved photoemission spectroscopy. Annealing of the Pb ∕ Ni ( 111 ) surface led to the formation of the ( 3 × 3 ) R 30 ° reconstruction characterized by a topmost layer consisting of a substitutional alloy. The transformation...
本教程到此结束。 参考文献:"Density functional theory investigation of the structure of SO2 and SO3 on Cu(111) and Ni(111)" by M. J. Harrison, D. P. Woodruff, and J. Robinson, Surface Science, 600, 1827, (2006).关注...
The effect of electrostatic interactions on vibrational frequencies and thermodynamic properties of CO adsorbate on the Ni(111) surface is calculated by taking the first and second nearest-neighbour interactions into account. In order to obtain reasonable results, the cluster model of various surface ad...
et al. Epitaxial growth of centimeter-scale single-crystal MoS2 monolayer on Au(111). ACS Nano 14, 5036–5045 (2020). Article CAS PubMed Google Scholar Choi, S. H. et al. Epitaxial single-crystal growth of transition metal dichalcogenide monolayers via the atomic sawtooth Au surface. Adv...
c, Proposed reaction mechanism for N2 dissociation on Ni(111) surface. Owing to the extremely weak interaction between N2 and Ni, the adsorption energy is nearly 0.00 eV and the reaction barrier for the dissociation of N2 is calculated to be 1.55 eV. The structures of intermediates and ...
The thermally controlled synthesis of graphene from propylene molecules on the Ni(111) surface in ultrahigh vacuum is studied by scanning tunneling microscopy and density functional theory. It is established that the adsorption of propylene on Ni(111) atomic terraces at room temperature results in the...
Photoelectron spectra of the methoxy species formed by the decomposition of methanol on nickel(111) indicate that the C-O-nickel bond is normal or nearly normal to the metal surface. This structural assignment for the adsorbate complex is consistent with new photoelectron data using linearly ...