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A calculation of the photovoltage at the metal-semiconductor interface 金属-半导体界面处光电压的计算
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91105-W
C.C. Ling, T.P. Chen, S. Fung
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引用次数: 0
Effects of subsurface Na, H and C on the bonding of carbon to nickel surfaces 表面下Na、H和C对碳与镍表面成键的影响
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91086-4
Hong Yang, Jerry L. Whitten, Robert J. Markunas

This paper reports the results of a theoretical study of Na, H and C subsurface atomic species in nickel and demonstrates how these interstitial atoms influence the reactivity of the Ni(111) surface and the structure of carbon species adsorbed on the surface. The benzene molecule, C6H6, in planar and nonplanar geometries, is used to probe bonding at the surface. Adsorption energies are calculated by ab initio configuration techniques modelling the surface as an embedded cluster. Adsorption energies of planar C6H6 at the most stable, three-fold, adsorption site are 18 kcal/mol for the Ni(111) surface, and 10, 19 and 44 kcal/mol in the presence of the Na, H and C interstitials, respectively. The energies required for the planar to puckered distortion are 99 kcal/mol on Ni(111), 69 kcal/mol with the Na interstitial, 83 kcal/mol with H, and 134 kcal/mol with C compared to 198 kcal/mol for distortion of C6H6 in the gas phase. The possible relevance of these results to the nucleation of diamond on nickel are discussed. The results indicate that subsurface Na stabilizes tetrahedrally bonded carbon subunits of the diamond structure while subsurface C may make it easier for the overlayer to revert to a planar graphite structure.

本文报道了镍中Na、H和C亚表面原子种类的理论研究结果，并论证了这些间隙原子如何影响Ni(111)表面的反应性和表面吸附的碳种类的结构。苯分子C6H6，在平面和非平面几何中，被用来探测表面的键合。吸附能通过从头算配置技术模拟表面作为一个嵌入簇计算。C6H6在Ni(111)表面最稳定的吸附能为18 kcal/mol，在Na、H和C间隙存在时，C6H6的吸附能分别为10、19和44 kcal/mol。与气相C6H6的198 kcal/mol的畸变能量相比，Ni(111)、Na (69 kcal/mol)、H (83 kcal/mol)和C (134 kcal/mol)的畸变能量分别为99 kcal/mol、99 kcal/mol和69 kcal/mol。讨论了这些结果与金刚石在镍上成核的可能相关性。结果表明，亚表面Na稳定了金刚石结构的四面体键合碳亚基，而亚表面C则使金刚石表面更容易恢复为平面石墨结构。
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引用次数: 0
Diffusion behavior of single adatoms near and at steps during growth of metallic thin films on Ni surfaces Ni表面金属薄膜生长过程中单原子的近步和步扩散行为
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91091-2
Chun-Li Liu, JamesB. Adams
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引用次数: 0
Structural properties of heteroepitaxial C60 films on CaF2(111) CaF2(111)上异质外延C60薄膜的结构特性
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91088-6
S. Fölsch, T. Maruno, A. Yamashita, T. Hayashi

Epitaxially grown C60 films on CaF2(111) substrates have been studied by reflection high-energy electron diffraction at deposition temperatures of 30–300°C and average thicknesses of 1–50 nm. At these temperatures and thicknesses, C60 forms an incommensurate overgrowth of fcc-stacked hexagonal layers with a characteristic nearest-neighbor spacing of 0.99 nm.

Deposition temperatures below 150°C result in unidirectional growth in accordance with the crystallographic directions of the substrate. Higher deposition temperatures, however, result in two equivalent, rotated domain orientations characterized by a significantly lower degree of lattice mismatch (3% versus 16% for the unidirectional arrangement). The C60 films grown at high temperature produce brilliant reflection patterns indicating a high degree of long-range order, uniformity and flatness.

利用反射高能电子衍射研究了在CaF2(111)衬底上外延生长C60薄膜，沉积温度为30 ~ 300℃，平均厚度为1 ~ 50 nm。在这些温度和厚度下，C60形成了不相称的六方晶层过度生长，其特征最近邻间距为0.99 nm。沉积温度低于150°C会导致与衬底晶体学方向一致的单向生长。然而，较高的沉积温度会导致两个等效的、旋转的畴取向，其特征是晶格失配程度显著降低(3%对16%的单向排列)。在高温下生长的C60薄膜产生明亮的反射图案，表明高度的长程有序，均匀性和平整度。
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引用次数: 1
UHV transmission electron microscopy of Ir(001) 特高压红外透射电子显微镜(001)
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91101-S
L.D. Marks, P. Xu, D.N. Dunn
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引用次数: 1
Thermodynamics and statistical mechanics of the faceting of stepped Si(111) 阶梯硅表面的热力学和统计力学(111)
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91093-4
EllenD. Williams, R.J. Phaneuf, Jian Wei, N.C. Bartelt, T.L. Einstein
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引用次数: 76
In-situ studies of heterogeneous reactions using mirror electron microscopy 用镜像电子显微镜原位研究非均相反应
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91099-A
W. Świȩch, B. Rausenberger, W. Engel, A.M. Bradshaw, E. Zeitler
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引用次数: 31
Surface melting and superheating 表面熔化和过热
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91097-8
Y. Teraoka
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引用次数: 0
Water adsorption on Cu(100): the effect of defects 水对Cu(100)的吸附:缺陷的影响
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91094-5
R. Brosseau, M.R. Brustein, T.H. Ellis
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引用次数: 0
Kinetic isotope effect in direct ethane dissociation on Pt(111) Pt(111)上乙烷直接解离的动力学同位素效应
Surface Science Letters
Pub Date : 1993-09-10 DOI: 10.1016/0167-2584(93)91110-A
MarkC. McMaster, RobertJ. Madix
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引用次数: 18
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