Novel pathway to the growth of diamond on cubic beta-SiC(001)

By carrying out first-principles calculations on diamond-forming processes, we predict a method for the heteroepitaxial growth of diamond on cubic beta-SiC(001). In the method, we used two processes: (i) the preformation of an sp(3)-like surface configuration of beta-SiC(001) by the adsorption of group-V surfactants; (ii) the successive growth of diamond by the segregation of the surfactants onto a surface and the desorption of surface hydrogen. Analyzing the segregation energies, we found that the atomic size effect plays a crucial role in the surfactant-mediated growth of diamond on beta-SiC(001).     

Adsorption of glycine on diamond(001): Role of bond angle of carbon atoms

The adsorption behaviors of glycine on diamond(001) are systematically investigated by first-principles calculations.We have considered all possible adsorption configurations without a surface dangling bond and give a quantitative analysis for the relationship between the deviation of carbon bond angle and adsorption energy. We found that a smaller distortion of carbon covalent bond angle results in a more stable adsorption structure, and the most stable adsorption has a benzene-ringlike structure with the highest adsorption energy of 5.11 e V per molecule and the minimum distortion of carbon covalent bond angle.     

氢吸附金刚石（001）表面的第一性原理研究

采用第一性原理方法研究氢吸附的金刚石（001）表面，计算了氢吸附金刚石表面构型.通过分析吸附前后空间电荷分布的变化，发现吸附H原子的金刚石（001）表面电荷向H原子转移，即表明氢吸附的金刚石表面带负电.分析了这种现象的微观机制，以及它对金刚石表面电学性质的影响. 关键词： 第一性原理计算 金刚石（001）面 表面吸附 电荷密度分布     

The structure and mobility of carbon on Ru(001)

Interaction of ethylene with Ru(001) at temperatures above 300 K causes carbon to be deposited on the surface. Thermal desorption spectroscopy (TDS) of CO adsorbed on the precarburized surface shows that at carbon coverages below 0.5 ML the CO bond to the surface is weakened, but the adsorption capacity is only slightly diminished. At carbon coverages above 0.5 ML, CO adsorption sites are blocked. Temperature programmed oxidation (TPO) of the carbon layer shows a first-order peak at 570 K which indicates carbon-oxygen neighbors and a peak at ≈ 650K that requires mobility in the surface layer. CO TDS, TPO, Auger electron spectroscopy (AES), and SIMS all show that annealing the carbon layer causes growth of graphitic islands that starts at ≈ 600 K and is complete at ≈ 900 K. Temperatures above 1145 K cause dissolution of carbon into the bulk. The island formation, which requires a minimum carbon coverage, is indicated by increased CO uptake, a high-temperature TPO peak, loss of the AES carbidic feature, and restricted isotope mixing in the C₂⁻ ions in SIMS of ¹³C deposited on an annealed ¹²C surface. The SIMS experiments demonstrate the use of this technique for the study of proximity and structure in surface layers.     

Transient evolution of surface roughness on patterned GaAs(001) during homoepitaxial growth

We have investigated the length scale dependence of the transient evolution of surface roughness during homoepitaxial growth on GaAs(100), patterning the surface lithographically with an array of cylindrical pits of systematically varied sizes and spacings. Our atomic force microscopy measurements show that the amplitude of the surface corrugation has nonmonotonic behavior in both the length scale dependence and time evolution. This behavior allows us to rule out a number of existing continuum models of growth.     

空位在金刚石近(001)表面扩散的分子动力学模拟

用分子动力学方法模拟了空位在金刚石近(001)表面的扩散过程,研究了温度对空位扩散的影响.结果表明,当温度为1000K左右时,位于近表面第二层上的空位开始向表面运动;当温度在1400—2000K时,空位完全扩散到表面.这与实验结果和其他计算结果符合得很好.同时发现,温度为1400—1800K时,空位的扩散经历了两次迁移运动,其分别对应了均方位移图中的两个极大值.在不施加任何约束的条件下得到了空位的动态扩散路径,空位在金刚石近(001)表面的扩散势垒约为042eV.并探讨了一定温度下空位数目增多及其不同排列 关键词： 金刚石 空位 扩散 分子动力学     

Two-dimensional carbon incorporation into Si(001): C amount and structure of Si(001)-c(4 x 4)

The C amount and the structure of the Si(001)-c(4 x 4) surface is studied using scanning tunneling microscopy (STM) and ab initio calculations. The c(4 x 4) phase is found to contain 1/8 monolayer C (1 C atom in each primitive unit cell). From the C amount and the symmetry of high-resolution STM images, it is inferred that the C atoms substitute the fourth-layer site below the dimer row. We construct a structure model relying on ab initio energetics and STM simulations. Each C atom induces an on-site dimer vacancy and two adjacent rotated dimers on the same dimer row. The c(4 x 4) phase constitutes the subsurface Si(0.875)C(0.125) delta layer with two-dimensionally ordered C atoms.     

Heteroepitaxial growth of cubic boron nitride films on single-crystalline (001) diamond substrates

Heteroepitaxial cubic boron nitride (c-BN) films of significantly improved crystalline quality have successfully been deposited on (001) diamond single crystals using an ion beam assisted preparation method. The results of various characterization techniques prove that films containing 100% pure c-BN phase were nucleated directly on top of diamond without any intermediate hexagonal BN layer. Epitaxially grown, 500-nm-thick c-BN films are mechanically stable even under ambient conditions, though they still exhibit a compressive stress of 5 GPa. Their rocking angles of 0.2°, as observed by X-ray diffraction, point to a hitherto unprecedented quality of the films. Their surface smoothness, the magnitude of their Youngs modulus as well as their ultrahardness corroborate the outstanding quality of these epitaxially grown c-BN films on single-crystalline diamond. PACS 68.55.Jk; 81.15.Jj; 62.20.Qp; 81.05.Je     

The effect of GaAs(001) substrate roughness on the magnetic properties of epitaxial Fe films

The effect of GaAs(001) surface roughness on the magnetic properties of MBE-grown Fe films having a thickness t in the interval from 12 to 140 Å is investigated by the ferromagnetic resonance method. The films were deposited at room temperature with rates of 9 and 3 Å/min. For films grown on substrates with the rms deviation of the roughness σ≈10 and 30 Å, the spectrum is essentially dependent on the relationship between t and σ. At t≤σ and t≥3σ, a single absorption line is observed, whereas at σ≤t≤3σ, two absorption lines are present. These features of the spectra are related to the island growth of the films and the influence of roughness on island coalescence.     

Ti原子与氮掺杂金刚石(001) 界面结合强度的第一性原理研究

摘 要：金属钛原子在金刚石表面的结合强度直接影响金刚石真空介电窗口的使用性能和寿命. 本文通过基于密度泛函理论的第一性原理方法研究了Ti原子与不同氮掺杂位置的金刚石（001）界面的结合能、电荷分布和稳态几何结构. 结果表明：Ti原子与N原子取代掺杂在第二层C原子处金刚石表面的结合能比未掺杂和掺杂在第三层的结合能都高,达到-7.293 eV,使得金刚石表面形成的界面结构更加稳定,结合强度更好;通过电荷分布分析,N原子掺杂在第二层金刚石表面的Ti原子上的电荷转移最明显,对金刚石表面碳原子吸附最强,也具有更好的结合强度. 与未掺杂金刚石表面形成的Ti-C键键长相比,N掺杂在第二层和第三层C原子处金刚石表面形成的Ti-C键键长比前者分别长0.051 Å和0.042 Å,略有增加.     

Low voltage electrodeposition of diamond like carbon (DLC)

Attempt has been made to deposit diamond like carbon (DLC) films from ethanol through electrodeposition at low voltages (80-300 V) at 1 mm interelectrode separation. The films were characterized by atomic force microscopy (AFM), Scanning electron microscopy (SEM), Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy and Auger electron Spectroscopy (AES). AFM investigations revealed the grain sizes are of tens of nanometers. The films were found to be continuous, smooth and close packed. Presence of peaks at 2958, 2929 and 2869 cm⁻¹ in FTIR spectrum indicates the bonding states to be of predominantly sp³ type (C-H). Raman spectroscopy analysis revealed two broad bands at ∼1350 and ∼1570 cm⁻¹. The downshift of the G-band of graphite is indicative of presence of DLC. Analysis of the Raman spectra for the samples revealed an improvement in the film quality with increase in the voltage. Micro Raman investigations indicate the formation of diamond phase at the deposition potential of 80 V. The sp² contents the films calculated from Auger electron spectra were calculated and were found to be 31, 19 and 7.8% for the samples prepared at 80, 150 and 300 V, respectively. A tentative mechanism for the formation of DLC has been proposed. These results indicate the possibility of deposition of DLC at low voltage.     

First-principles calculations of carbon nanotubes adsorbed on Si(001)

We report first-principles calculations on the adsorption of a metallic (6,6) single-walled carbon nanotube (SWCN) on the Si(001) surface. We find stable geometries for the nanotube between two consecutive dimer rows where C-Si chemical bonds are formed. The binding energy in the most stable geometry is found to be 0.2 eV/A. Concerning the electronic properties, the most stable structure shows an increase in the density of states near the Fermi level due to the formation of C-Si bonds enhancing the metallic character of the nanotube by the contact with the surface. These properties may lead one to consider metallic SWCNs adsorbed on Si substrates for interconnections and contacts on future nanoscale devices. Finally, the nature of the nanotube-surface interaction for nanotubes of larger diameters is also discussed.     

Reciprocity sum rule for metal surfaces and its application to the problem of surface plasmon dispersion

Sum rule of a new type is obtained. On this base a simple model of metal with modulated jellium background is studied. Linear optical characteristics of surface are found to differ essentially from standard uniform-jellium model. Positive surface-plasmon dispersion law on Ag is qualitatively explained.