Si60团簇的结构及其与Si(111)面间碰撞的分子动力学模拟

利用紧束缚分子动力学退火方法模拟研究了Si60团簇的稳定结构和基态能量,结果表明Si60团簇为具有T对称性的截顶二十面体的富勒烯结构,平均键长为0236nm,直径为0933nm,原子结合能为4.45eVatom,JahnTeller效应对Si60团簇的结构有很大影响.通过对Si60分子和Si(111)面碰撞机理的粒子数、体积和能量不变分子动力学模拟,发现Si60分子吸附在Si(111)面所需要的垂直入射动能为40eV,Si60分子远不如C60分子稳定 关键词： 紧束缚 JahnTeller效应 碰撞     

Effect of NH3 adsorption on the atomic structure of Si(111) √3 × √3 - Al and Si(111) √3 × √3 - Ag surfaces

The room temperature (RT) adsorption of ammonia (NH₃) on Si(111)√3 × √3-Al and Si(111)√3 × √3-Ag surfaces has been studied using LEED and AES. The transformation from Si(111)√3 × √3-Al surface structure to Si(111)1 × 1-(Al, H) upon NH₃ exposure has been found to be similar to the previously observed structural transformation induced by exposure in the atomic hydrogen. It has been demonstrated that the transformation is caused by hydrogen atoms which are generated by NH₃ dissociation on the Si(111)√3 × √3-Al surface. It has been estimated that about 0.1 ML of ammonia molecules is needed to complete the structural transformation. No interaction of NH₃ with the Si(111)√3 × √3-Ag surface has been found. The dissociation of NH₃ molecules is believed to be impossible on this surface     

Formation, electronic structure, and stability of film nanophases of transition metals on silicon

This paper is devoted to the study of the morphology, growth, electronic structure, and stability of ultrathin (0.03–3 nm) Co and Fe films on the Si(111) and Si(100) surfaces using Auger-electron spectroscopy, electron-energy loss spectrometry, low-energy electron diffraction, and atomic-force microscopy. It is shown that layer-by-layer growth of the metal with the formation of the film nanophase and the segregation of a submonolayer amount of Si on the film’s nanophase surface occurs during the process of layer-by layer growth of Co and Fe on Si(111)-7 × 7 and Si(100)-2 × 1 at room temperature after the growth of two-dimensional metal phases (the surface phase, the monolayer, and two metal monolayers). After these stages, the formation and growth of the bulk’s metal phase with the dissolution of silicon segregated before occur. It is shown that the upper layers of Si adjoining the surface phase, the monolayer, and two Co and Fe monolayers have respectively three different densities of the electron plasma that are higher than the density of the electron plasma in the volume of the silicon substrate. The nonmonotonous character of the morphological and chemical stability of Fe films with quantum-size thicknesses on Si(100) is discovered. After annealing, the film is first smooth, then it is nonuniform across its thickness; afterwards it is again smooth and then nonuniform across its thickness. In this case, the metal phase, different Fe silicides, and the bulk’s metal phase form successively in Fe films on Si(100) after annealing.     

Size effects and magnetization of (Fe/Si)<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> multilayer film nanostructures

The temperature dependence of the magnetization of (Fe/Si) _n multilayer films with nanometer layers is investigated. The films are prepared through thermal evaporation under ultrahigh vacuum onto Si(100) and Si(111) single-crystal substrates. It is revealed that the thickness of individual iron layers in (Fe/Si) _n multilayer films affects the magnetization and its temperature dependence. The inference is made that this dependence is associated with the formation of a chemical interface at the Fe-Si boundaries. The characteristics of the chemical interface in the (Fe/Si) _n films are estimated.     

Formation and microstructure of cubic metastable iron silicides synthesized during pulsed laser annealing

Hyperfine Interactions - The phase formation and crystallization processes of metastable [CsCl]Fe1?x Si phases were investigated by irradiating?-FeSi/Si(111) thin films with a pulsed...     

Growth and ordering of Ni(II) diphenylporphyrin monolayers on Ag(111) and Ag/Si(111) studied by STM and LEED

The room temperature self-assembly and ordering of (5,15-diphenylporphyrinato)nickel(II) (NiDPP) on the Ag(111) and Ag/Si(111)-(√3 × √3)R30° surfaces have been investigated using scanning tunnelling microscopy and low-energy electron diffraction. The self-assembled structures and lattice parameters of the NiDPP monolayer are shown to be extremely dependent on the reactivity of the substrate, and probable molecular binding sites are proposed. The NiDPP overlayer on Ag(111) grows from the substrate step edges, which results in a single-domain structure. This close-packed structure has an oblique unit cell and consists of molecular rows. The molecules in adjacent rows are rotated by approximately 17° with respect to each other. In turn, the NiDPP molecules form three equivalent domains on the Ag/Si(111)-(√3 × √3)R30° surface, which follow the three-fold symmetry of the substrate. The molecules adopt one of three equivalent orientations on the surface, acting as nucleation sites for these domains, due to the stronger molecule-substrate interaction compared to the case of the Ag(111). The results are explained in terms of the substrate reactivity and the lattice mismatch between the substrate and the molecular overlayer.     

Structure of Ultrathin Polycrystalline Iron Films Grown on SiO<Subscript>2</Subscript>/Si(001)

The structure of polycrystalline Fe films grown on an oxidized Si(001) surface at room temperature has been studied by the technique of high-energy electron diffraction. It has been found that the grain orientation in the films depends of the amount of deposited iron. In Fe films less than 5 nm thick, grains have been found to be randomly oriented. Fe films more than 5 nm in thickness exhibit the (111) texture with an axis coinciding with the surface normal. The angular dispersion of the [111] direction in the Fe lattice from the surface normal is ±25°. It has been found that as the Fe films become thicker, the (111) texture changes to the (110) texture.     

Modification of the electronic structure of graphene by intercalation of iron and silicon atoms

The ab initio calculations of the electronic structure of low-dimensional graphene–iron–nickel and graphene–silicon–iron systems were carried out using the density functional theory. For the graphene–Fe–Ni(111) system, band structures for different spin projections and total densities of valence electrons are determined. The energy position of the Dirac cone caused by the p _z states of graphene depends weakly on the number of iron layers intercalated into the interlayer gap between nickel and graphene. For the graphene–Si–Fe(111) system, the most advantageous positions of silicon atoms on iron are determined. The intercalation of silicon under graphene leads to a sharp decrease in the interaction of carbon atoms with the substrate and largely restores the electronic properties of free graphene.

     

C42〈Al〉C32〈Si〉等混合物吸收光谱特性

用电弧放电＾［１］、Ｈｅ气对流的方法制备出了含Ｃ４２〈Ａｌ〉、Ｃ３２〈Ｓｉ〉、Ｃ２８〈Ｆｅ〉和Ｃ３０〈Ｃａ〉的混合物。对该混合物作了吸收光谱测量，并与Ｃ６０等全碳分子的吸收光谱作了比较，结果表明，Ａｌ、Ｓｉ、Ｃａ和Ｆｅ原子嵌入Ｃ４２等全碳分子后，并没改变吸收峰位，而只是改变了分子的π→π＾＊跃迁和ｎ→π＾＊跃迁几率。     

Comparison between Si(100) and Si(111) in the reaction with oxygen at high temperatures

In this Letter, both the dynamics and kinetics of the reaction of oxygen molecules on Si(100)p2 × 1 and Si(111)7 × 7 and 1× 1 surfaces are compared. In all three cases, two distinct adsorption channels were observed. For oxygen molecules with translational energies less than 0.08 eV, the initial sticking is not sensitive to the energy or the angle of incidence, but displays a high sensitivity to the surface structure. At higher energies, a second channel becomes effective. The initial sticking coefficient increases rapidly and scales with the normal component of the translational energy, but the dependence on surface structure is greatly diminished. The kinetics of SiO formation are qualitatively similar on all surfaces with slightly higher rates on Si(111).     

Structural transformation in the formation of H-induced (111) platelets in Si

On the basis of first-principles calculations, we present a structural model for the formation of H-induced (111) platelets in Si, which involves a structural transformation from a double-layer-H2(*) configuration of H2(*) aggregates into an H-saturated internal (111) surface structure. This reaction process preferably occurs at high H plasma treatment temperatures and subsequently generates H2 molecules in the platelet voids, consistent with experiments. Our model also reveals the important features observed in (111) platelets, such as high-resolution transmission electron microscopy images, step structures, lattice dilation lengths, and H vibrational frequencies.     

Formation of iron and iron silicides on silicon and iron surfaces. Role of the deposition rate and volumetric effects

A thin iron film deposited at the rate of 10³ nm/sec on the Si(001) surface and a sandwich structure silicon/iron/Si(111) are studied by Surface Magneto-Optic Kerr Effect, High Resolution Electron Microscopy and X-ray Photoelectron Microscopy methods. The phases present in the structures are identified. Both structures are non-uniform. The ultra-fast-deposited film is magnetically hard (H _c=45 Oe), it contains the silicide Fe₅Si₃. The XPS line shift by +0.55 eV with respect to the pure iron 2p 3/2 level is attributed to Fe₅Si₃. The cross-section image of the sandwich structure shows the presence of enhanced-intermixing channels crossing the Si-rich layer. Iron atoms are the main diffusion species both at the Fe/Si(111) and Si/Fe interfaces. The nature of the volume defect and internal stresses in the transforming iron silicides and their effects on material intermixing and film growth process are discussed.     

States of water molecule adsorbed on Si(111) surface

Calculated electronic energy structure of an overlayer of water molecules chemisorbed on Si(111), with a molecular plane perpendicular to the surface, reveals that 3a₁ molecular state is removed upon adsorption, and the resulting state densities cannot be reconciled with the UPS spectrum. These results, and state densities obtained from different atomic configurations are interpreted to rule out the molecular adsorption on Si(111) surface at room temperature.     

Scanning tunneling microscopy observation of copper-phthalocyanine molecules on Si(100) and Si(111) surfaces

Molecules of Cu-phthalocyanine (CuPc) deposited on Si(100) and Si(111) surfaces have been observed by an ultra high vacuum field ion scanning tunneling microscope (FI-STM). On a Si(100) surface, STM images with four-fold symmetry are observed, which reflect the shape of the CuPc molecule. The STM pictures show that CuPc molecules are deposited with the molecular plane parallel to the substrate surface and have three kinds of adsorption configurations on the dimer-row of Si(100). The images of the CuPc are modified by the electronic state of the Si(100) surface. This behavior suggests strong interaction between the molecule and the substrate. The molecular images on the Si(111) surface have a unique bias-voltage dependence. At a sample bias of 1.6 V, the molecule looks transparent by STM, and becomes dark like a vacancy at 1.2 V. From the bias dependence, the electronic interaction between the CuPc molecule and the Si surface is discussed.     

The interaction of H2S with Si(111) 7 × 7 surfaces by energy loss and Auger electron spectroscopies

Low energy electron loss spectroscopy (ELS) and Auger electron spectroscopy (AES) have been applied for the studies of the interaction of H₂S molecules with Si(111)7 × 7 surfaces. The observations are consistent with the interpretation that the room temperature non-dissociative adsorption state of H₂S molecules changes substantially after annealing at 550°C, resulting in the desorption of hydrogen and the covalent bond formation between silicon and sulfur atoms. The silicon disulfide films formed on Si(111) surfaces have been identified by the characteristic loss peaks in comparison with those of silicon dioxide.     

低温下水汽在Si(111)7×7表面上的化学吸附

用ELS和XPS研究了低温下水汽在Si(111)7×7表面上的化学吸附及其随退火温度的变化。150K低温下水以解离形式吸附在Si(111)7×7表面。     

C60分子在Si（111）-7×7表面分子束外延生长的STM研究

在超高真空中采用分子束外延(molecular beam epitaxial)技术进行C₆₀分子在硅（111）-7×7表面的生长,并利用扫描隧道显微镜进行原位研究.室温下,相对于无层错半胞（unfaulted half unit cell）,C₆₀更易于吸附在有层错半胞（faulted half unit cell）.表面台阶处的电子悬挂键密度最高,通过控制温度和时间进行退火处理后,C₆₀分子会向着台阶的方向扩散并聚集.测量分子在不同吸附位 关键词： 60分子')" href="#">C₆₀分子 分子束外延 Si(111)-7×7 超高真空扫描隧道显微镜     

Adsorption and thermal decomposition of C60 on Co/Si(111)-7 × 7

We present a study on the adsorption and thermal decomposition of C₆₀ on Co covered Si(111)-7 × 7 using scanning tunneling microscopy and X-ray photoelectron spectroscopy. Co-induced magic clusters grown on Si(111)-7 × 7 are identified as a possible adsorption site where 51 ± 3% of C₆₀ molecules adsorb at room temperature. On Co/Si(111)-7 × 7, C₆₀ molecules start to decompose at 450 °C, and are completely dissociated to form SiC by 720 °C. This temperature is significantly lower than 910 °C at which C₆₀ completely dissociates on clean Si(111)-7 × 7. This is a possible low temperature method for growing crystalline SiC films using C₆₀ as a precursor molecule.     

Influence of impurities on the surface structures and fault generation in homoepitaxial Si (111) films

In situ LEED studies of the homoepitaxial growth of Si(111) films by uhv sublimation, indicate a strong correlation between the type of surface structure generated and the metallic impurity content of the silicon substrates as estimated from minority carrier lifetimes. The development of the familiar Si (111)−7 × 7 structure is favored by the presence of lifetime-killing impurities in the substrate. Experiments where Fe is introduced on high lifetime substrates prior to annealing and film growth, suggest that this impurity species plays a role in the generation of the 7 × 7 surface structure. Electron microscopy reveals that homoepitaxial Si(111) layers are generally faulted, the number density of which increases progressively as the growth temperature is lowered and the deposition rate increased. Films deposited on high lifetime silicon contain substantially fewer stacking faults than those grown on low lifetime substrates. These results suggest that the faults originate at the substrate surface at microprecipitates consisting of fast diffusing, low solubility impurity species.     

Orientationally ordered (7x7) superstructure of C60 on AU(111)

Long range orientational order within C60 monolayers on Au(111) is observed with low-temperature scanning tunneling microscopy. A unit cell comprised of 49 molecules which adopt 11 different orientations is found. It can be divided in a faulted and an unfaulted half similar to the (7x7) reconstruction of Si(111). A model is proposed which shows how, through a Moiré-like effect, the substrate induces minute changes in the orientation of the C60 molecules. Intermolecular interactions are shown to play a major role in stabilizing the superlattice.