Surface resonance transition of roughened Cu(1 1 0)

The temperature dependence of the reflection anisotropy spectroscopy (RAS) of a Cu(1 1 0) surface has been studied over the temperature range 700-1000 K. Because of the roughening transition at 900 K, the bimodal feature at 4.2 eV for a clean surface shifted to 4.3 eV on annealing. A significant decrease in intensity of the same energy level was also observed with increasing annealing temperature. In the annealing temperature range 700-1000 K, anharmonic behavior is expected to be the predominant process of atomic disordering at the surface. Changes in the RAS of Cu(1 1 0) as a result of thermal processing can be understood in terms of the associated changes in surface states. The RAS signal for a surface resonance transition at 4.2 eV is associated with monoatomic [0 0 1] steps.     

The influences of the local impact site and incident energy on the transport behaviors of single copper atom onto Cu (0 0 1) surface

Molecular dynamics (MD) simulation is carried out to study the transport behaviors of a single deposited atom in Cu film homoepitaxy. We consider the normal Cu incident atoms impinging on the Cu (0 0 1) surface at four possible local impact sites (top, bridge, hollow and general). The observed transport behaviors of the deposited atom onto the surface include: direct adsorption (DA), penetration by atomic exchange, and transient penetration (TP), which a deposited atom penetrates the interstitial site and then rapidly migrates to a stable site on the surface. The results show that transport behaviors of the deposited atom are closely related to both the local impact site and the incident energy. The maximum increment of kinetic energy at every impact site approaches to a certain value except for the incident energy below 2.0 eV. Furthermore, as the incident energy is higher than the penetration threshold, TP behavior could be observed again in some energy ranges. This interesting phenomenon, which cannot be explained by the existing theories, is possibly attributed to the dynamical competition between the deposited atom and substrate atoms.     

Atomic-level investigation of Al and Ni thin film growth on Ni(1 1 1) surface: Molecular dynamics simulation

Using molecular dynamics (MD) simulation, the structural characteristics of Al and Ni thin film growth on Ni(1 1 1) substrate according to the incident energy of adatoms were investigated. In case of Al on Ni(1 1 1), Al adatoms were grown basically through the layer-by-layer growth mode. On the other hand, Ni thin films on Ni(1 1 1) surface at low incident energy were shown to favor island growth. The steering effect due to atomic attraction, which results in rougher surface, was significantly observed at low incident energy. The growth mode of Ni film was, however, changed to follow layer-by-layer growth mode for the incident energy of 6 eV. The different aspects of surface morphology between Al and Ni deposition on Ni(1 1 1) surface could be successfully explained by the surface diffusion and impact cascade diffusion.     

Photoemission studies of initial oxidation for ultra-thin zinc film on 6H-SiC(0 0 0 1) surface with synchrotron radiation

The thermal oxidation process of metallic zinc on 6H-SiC(0 0 0 1) surface has been investigated by using atomic force microscopy (AFM), synchrotron radiation photoelectron spectroscopy (SRPES) and XPS methods. The AFM images characterize the surface morphology of ZnO film formed during the thermal oxidation and SRPES record the valence band, Si 2p and Zn 3d spectra at different stages. The O 1s peak is recorded by XPS because of the energy limit of the synchrotron radiation. Our results reveal that the silicon oxides layer of SiC substrate can be reduce by hot metallic zinc atom deposition. The oxygen atoms in the silicon oxides are captured by the zinc atoms to form ZnO_x at the initial stage and as a result, the oxidized SiC surface are deoxidized. After the zinc deposition with the final thickness of 2.5 nm, the sample is exposed in oxygen atmosphere and annealed at different temperatures. According to the evolution of peaks integrated intensities, it is considered that the Zn/SiC system will lose zinc atoms during the annealing in oxygen flux at high temperature due to the low evaporation temperature of pure zinc. After further annealing in oxygen flux at higher temperature, the substrate is also oxidized and finally the interface becomes a stable SiC-SiO_x-ZnO sandwich structure.     

Hydrocarbon film growth by energetic CH3 molecule impact on SiC (0 0 1) surface

Classic molecular dynamics (MD) calculations were performed to investigate the deposition of thin hydrocarbon film. SiC (1 0 0) surfaces were bombarded with energetic CH₃ molecules at impact energies ranging from 50 to 150 eV. The simulated results show that the deposition yield of H atoms decreases with increasing incident energy, which is in good agreement with experiments. During the initial stages, with breaking Si-C bonds in SiC by CH₃ impacting, H atoms preferentially reacts with resulting Si to form Si-H bond. The C/H ratio in the grown films increases with increasing incident energy. In the grown films, CH species are dominant. For 50 eV, H-Csp3 bond is dominant. With increasing energy to 200 eV, the atomic density of H-Csp2 bond increases.     

Ar-buffer-assisted deposition of Cu13 on Cu(1 1 1) surfaces

In this paper, the deposition of Cu₁₃ onto Cu(1 1 1) surface through argon buffer layers was investigated by molecular dynamics (MD) simulations. The interactions between Cu-Cu, Cu-Ar, and Ar-Ar were described by Finnis-Sinclair (FS) tight-binding potential and L-J potential, respectively. The impact energy was chosen to be 2-6 eV/atom in order to compare with experimental results. It was observed that with Ar-buffer layers, the Cu cluster deposited on the surface may retain its free cluster symmetry (I_h). Whereas, on originally bare Cu surface, the deposited Cu cluster lost its original symmetry completely and was recrystalized to have the same fcc structure as the substrate. The Ar-buffer dissipates most of the translational energy of the incident cluster. Therefore, it prevents the cluster from being overheated upon impinging. Furthermore, the interaction between Ar and Cu benefits the confinement of the cluster structure. Our study shows that with Ar-buffer layers, the lateral spread of deposited clusters is 20% smaller than that on the bare Cu surface. This is consistent with the experimental findings.     

On the convergence of the electronic structure properties of the fcc americium (0 0 1) surface

Electronic and magnetic properties of the fcc americium (0 0 1) surface have been investigated via full-potential all-electron density-functional electronic structure calculations at both scalar and fully relativistic levels. Effects of various theoretical approximations on the fcc Am (0 0 1) surface properties have been thoroughly examined. The ground state of fcc Am (0 0 1) surface is found to be anti-ferromagnetic with spin-orbit coupling included (AFM-SO). At the ground state, the magnetic moment of fcc Am (0 0 1) surface is predicted to be zero. Our current study predicts the semi-infinite surface energy and the work function for fcc Am (0 0 1) surface at the ground state to be approximately 0.82 J/m² and 2.93 eV respectively. In addition, the quantum size effects of surface energy and work function on the fcc Am (0 0 1) surface have been examined up to seven layers at various theoretical levels. Results indicate that a three layer film surface model may be sufficient for future atomic and molecular adsorption studies on the fcc Am (0 0 1) surface, if the primary quantity of interest is the chemisorption energy.     

Growth research of Sn nanoparticles deposited on Si(0 0 1) substrate by solid phase epitaxy

High density of Sn nanoparticles (NPs) had been obtained directly on Si(0 0 1) substrate by solid phase epitaxy. The dependence of the morphology and crystallinity of Sn NPs on Sn coverage, annealing temperature and annealing time was investigated by atomic force microscope (AFM) and X-ray diffraction (XRD). Uniform and densely packed (∼10¹⁰ cm⁻²) Sn NPs were obtained at low Sn coverage, low annealing temperature and short annealing time, respectively. The XRD results showed that, the formed Sn NPs were in the form of crystalline β-Sn, with a distinct orientation of Sn(1 1 0)//Si(0 0 1). The nucleation activation energy of Sn adatoms on Si(0 0 1) surface was estimated to be 0.41 ± 0.05 eV.     

Morphology of pentacene films deposited on Cu(1 1 9) vicinal surface

We investigate the morphology of a pentacene (C₂₂H₁₄) film adsorbed on the Cu(1 1 9) vicinal surface by scanning tunnelling microscopy (STM). Thermal treatment of a thick film of molecules generates a long-range ordered structure. Series of molecular rows are alternated with areas where the molecules assume two equivalent orientations. STM data analysis suggests that the ordered structure can be described by a rippled morphology. The behaviour of the film at different annealing temperatures suggests a possible explanation of the film structure as due to an adsorbate-induced modification of the substrate.     

Structure and magnetism of bcc(1 1 0)-like Fe films grown on Cu(0 0 1) via ion beam triangulation and spin-polarized electron capture

The structure and magnetism of thin epitaxial Fe layers grown on Cu(0 0 1) is investigated by grazing scattering of fast H and He atoms. Information on the atomic structure of the film and substrate surfaces is obtained by making use of ion beam triangulation with protons. The magnetic behavior is studied via the polarization of light emitted after capture of spin-polarized electrons into excited atomic terms during scattering of He atoms. For the formation of bcc(1 1 0)-like Fe films at higher coverages, we detect differences in structural and magnetic properties for room and low temperature growth. We suggest that the crystalline structure depends on the film morphology and that Cu impurities affect the magnetic properties.     

Study of the early stages of Cr/6H-SiC(0 0 0 1) interface formation

The early stages of the Cr/6H-SiC(0 0 0 1) interface formation at room temperature were investigated using XPS, LEED and work function (WF) measurements. Upon stepwise Cr evaporation in UHV up to a thickness of 5-10 monolayers (ML) at RT, the binding energy of the XPS Cr 2p_3/2 core level peak shifted from 576.1 eV, at submonolayer coverage, to 574.7 eV (corresponding to metallic Cr) for the final Cr deposit, while the binding energies of the substrate XPS core level peaks remained stable. The WF exhibited a steep decrease of about 0.5 eV from the initial SiC substrate value, upon submonolayer coverage, but then increased gradually to saturation at a value of about 4.8 eV (polycrystalline Cr film with some chemisorbed oxygen). The growth of the ultrathin film was via 3D-cluster formation. The height of the Schottky barrier for the Cr/6H-SiC(0 0 0 1) contact was found by XPS to be 0.5 ± 0.1 eV. The results, generally, indicate the absence of any extended interfacial silicide-like interaction at RT.     

Effects of carbonization and substrate temperature on the growth of 3C-SiC on Si(1 1 1) by SSMBE

The growth of 3C-SiC on Si(1 1 1) substrate was performed at different carbonization temperatures and substrate temperatures by solid-source molecular beam epitaxy (SSMBE). The properties of SiC film were analyzed with in situ reflection high energy electron diffraction (RHEED), X-ray diffraction (XRD), atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). The best carbonization temperature of 810 °C was found to be optimal for the surface carbonization. The quality of SiC film grown on Si at substrate temperature of 1000 °C is best. The worse crystalline quality for the sample grown at higher temperature was attributed to the large mismatch of thermal expansion coefficient between SiC and Si which caused more dislocation when sample was cooled down to room temperature from higher substrate temperature. Furthermore, the larger size of single pit and the total area of the pits make the quality of SiC films grown at higher temperature worse. More Si atoms for the sample grown at lower temperature were responsible for the degradation of crystalline quality for the sample grown at lower temperature.     

Atomistic study of deposition process of Al thin film on Cu substrate

In this paper we report molecular dynamics based atomistic simulations of deposition process of Al atoms onto Cu substrate and following nanoindentation process on that nanostructured material. Effects of incident energy on the morphology of deposited thin film and mechanical property of this nanostructured material are emphasized. The results reveal that the morphology of growing film is layer-by-layer-like at incident energy of 0.1-10 eV. The epitaxy mode of film growth is observed at incident energy below 1 eV, but film-mixing mode commences when incident energy increase to 10 eV accompanying with increased disorder of film structure, which improves quality of deposited thin film. Following indentation studies indicate deposited thin films pose lower stiffness than single crystal Al due to considerable amount of defects existed in them, but Cu substrate is strengthened by the interface generated from lattice mismatch between deposited Al thin film and Cu substrate.     

Structural and electrical analysis of S ion bombarded p-InP(1 0 0)

The chemical state of sulfur and surface structure on low-energy S⁺ ion-treated p-InP(1 0 0) surface have been investigated by high-resolution X-ray photoelectron spectroscopy (XPS) and low-energy electron diffraction (LEED). S⁺ ion energy over the range of 10-100 eV was used to study the effect of ion energy on surface damage and the process of sulfur passivation on p-InP(1 0 0) by S⁺ ion beam bombardment. It was found that sulfur species formed on the S⁺ ion-treated surface. The S⁺ ions with energy above 50 eV were more effective in formation of In-S species, which assisted the InP surface in reconstruction into an ordered (1 × 1) structure upon annealing. After taking into account physical damage due to the process of ion bombardment, we found that 50 eV was the optimal ion energy to form In-S species in the sulfur passivation of p-InP(1 0 0). The subsequent annealing process removed donor states that were introduced during the ion bombardment of p-InP(1 0 0). Results of theoretical simulations by Transport of Ions in Materials (TRIM) are in accordance with those of experiments.     

Atypical grain growth for (2 1 1) CdTe films deposited on surface reconstructed (1 0 0) SrTiO3 substrates

The (1 0 0) SrTiO₃ substrate has emerged as the oxide substrate of choice for the deposition of a wide variety of materials. The substrate's unavoidable miscut leads to a step-terrace morphology when heated to high temperatures. This morphological transition is accompanied by an atomic scale repositioning of the uppermost terrace atoms, the nature of which is strongly dependent on the substrate temperature and ambient atmosphere used. Here, we report the deposition of CdTe films on the as-received and reconstructed surfaces of (1 0 0) SrTiO₃. The as-received substrate gives rise to a [1 1 1] CdTe film with four equally distributed in-plane grain orientations. The surface reconstruction, on the other hand, gives rise to an unprecedented reorientation of the film's grain structure. For this case, a [2 1 1] CdTe film emerges having twelve unevenly distributed in-plane orientations. We attribute the film's grain structure to an atomic scale surface reconstruction, with the anisotropic distribution of grain-types arising from a preferential formation due to the step edges.     

Diffusion of single adatom Cu on Cu (0 0 1) and (1 1 0) surfaces

With static relaxation, the surface diffusion activation energies of a single Cu adatom migrated by both atomic exchange and hopping mechanisms and the forces acted on the diffusing adatom from other atoms of Cu (0 0 1) or (1 1 0) surface are calculated by using the MAEAM. When adatom migrated on Cu (0 0 1) or (1 1 0) surface, the increment curves of the system energy by hopping mechanism are symmetrical and the saddle points are in the midpoints of the migration path, but the ones by the exchange mechanism are dissymmetrical and the saddle points are always close to the initial hole positions of the adatom and away from the initial equilibrium positions of the exchanged atom. From minimization of both the diffusion activation energy and the force acted on the diffusing adatom from other atoms, we found that, on Cu (0 0 1) surface the favorable diffusion mechanism is hopping mechanism, however, on Cu (1 1 0) surface, hopping via long bridge is easier than the exchange mechanism but the hopping via short bridge is more difficult than the exchange mechanism.     

Carbon monoxide adsorption on the metastable fcc-Co/Cu(1 0 0) surface

The adsorption properties of CO on the epitaxial five-monolayer Co/Cu(1 0 0) system, where the Co overlayer has stabilized in the metastable fcc-phase, are reported. This system is known to exhibit metallic quantum well (MQW) states at energies 1 eV or greater above the Fermi level, which may influence CO adsorption. The CO/fcc-Co/Cu(1 0 0) system was explored with low energy electron diffraction (LEED), inverse photoemission (IPE), reflection-absorption infrared spectroscopy (RAIRS) and temperature programmed desorption (TPD). Upon CO adsorption, a new feature is observed in IPE at 4.4 eV above E_F and is interpreted as the CO 2π^∗ level. When adsorbed at room temperature, TPD exhibits a CO desorption peak at ∼355 K, while low temperature adsorption reveals additional binding configurations with TPD features at ∼220 K and ∼265 K. These TPD peak temperatures are correlated with different C-O stretch vibrational frequencies observed in the IR spectra. The adsorption properties of this surface are compared to those of the surfaces of single crystal hcp-Co, as well as other metastable thin film systems.     

A density functional study of atomic oxygen and water molecule adsorption on Ni(1 1 1) and chromium-substituted Ni(1 1 1) surfaces

Density functional theory (DFT) for generalized gradient approximation calculations has been used to study the adsorption of atomic oxygen and water molecules on Ni(1 1 1) and different kind of Ni-Cr(1 1 1) surfaces. The fcc hollow site is energetically the most favorable for atomic oxygen adsorption and on top site is favorable for water adsorption. The Ni-Cr surface has the highest absorption energy for oxygen at 6.86 eV, followed by the hcp site, whereas the absorption energy is 5.56 eV for the Ni surface. The Ni-O bond distance is 1.85 Å for the Ni surface. On the other hand, the result concerning the Ni-Cr surface implies that the bond distances are 1.93-1.95 Å and 1.75 Å for Ni-O and Cr-O, respectively. The surface adsorption energy for water on top site for two Cr atom substituted Ni-Cr surface is 0.85 eV. Oxygen atoms prefer to bond with Cr rather than Ni atoms. Atomic charge analysis demonstrates that charge transfer increases due to the addition of Cr. Moreover, a local density of states (LDOS) study examines the hybridization occurring between the metal d orbital and the oxygen p orbital; the bonding is mainly ionic, and water bonds weakly in both cases.     

Coverage-dependent absorption of atomic hydrogen into the sub-surface of Cu(1 1 1) studied by density-functional-theory calculations

With density-functional-theory calculations, we have studied coverage-dependent absorption of H atoms into the sub-surface below a face-centered-cubic (fcc) hollow site of Cu(1 1 1). Both frozen and relaxed surface lattices were considered when the atomic H migrated from the surface to the sub-surface. The potential energy curve for the absorbing H shows that the surface site is in general favored over the sub-surface site, and this trend varies little with the H coverage (0.11-0.67 ML). If the hexagonal-close-packed (hcp) hollow sites immediately vicinal to the absorbing H are pre-adsorbed with other H atoms, the surface adsorption potential is greatly increased, because of the repulsive H-H interaction, to a value near, or even greater than, the sub-surface absorption potential; when two or three H atoms (on the hcp sites) are beside the absorbing H, the energy barrier for the sub-surface absorption is decreased, whereas that for diffusion from the sub-surface to the surface is enhanced. These results indicate that, on an H-saturated Cu(1 1 1) surface (0.67 ML), the sub-surface sites below the fcc sites with two or three neighboring H atoms can trap the sub-surface H.     

Effect of erbium interlayer on nickel silicide formation on Si(1 0 0)

To reveal the influence of erbium interlayer on the formation of nickel silicide and its contact properties on Si substrate, Er(0.5-3.0 nm) and Ni(20 nm) are successively deposited onto Si(1 0 0) substrate and are treated by rapid thermal annealing in pure N₂ ambient. The NiSi formation temperature is found to increase depending on the Er interlayer thickness. The formation temperature of NiSi₂ (700 °C) is not influenced by Er addition. But with 2 nm Er interlayer, the formed NiSi₂ is observed textured with preferred orientation of (1 0 0). During the formation of NiSi, Er segregates to the surface and little Er remains at the NiSi/Si(1 0 0) interface. Therefore, the Schottky barrier height of the formed NiSi/n-Si(1 0 0) contact is measured to be 0.635 ∼ 0.665 eV which is nearly invariable with different Er addition.