The adsorption and the growth of ZnO on α-Al2O3（0001） surface at various temperatures were theoretically calculated by using a plane wave pseudopotentials （USP） method based on density functional theory.The avera...The adsorption and the growth of ZnO on α-Al2O3（0001） surface at various temperatures were theoretically calculated by using a plane wave pseudopotentials （USP） method based on density functional theory.The average adsorption energy of ZnO at 400, 600 and 800 ℃ is 4.16±0.08, 4.25±0.11 and 4.05±0.23 eV respectively. Temperature has a remarkable effect on the structure of the surface and the interface of ZnO/α-Al2O3（0001）. It is found that the Zn-hexagonal symmetry deflexion does not appear during the adsorption growth of ZnO at 400 ℃, and that the ZnO[10^-10] is parallel with the [10^-10] of the α-Al2O3（0001）, which is favorable for forming ZnO film with the Zn-terminated surface. It is observed from simulation that there are two kinds of surface structures in the adsorption of ZnO at 600 ℃： one is the ZnO surface that has the Zn-terminated structure, and whose [10^-10] parallels the [10^-10] of the substrate surface, and the other is the ZnO[10^-10] //sapphire [11-20] with the O-terminated surface. The energy barrier of the phase transition between these two different surface structures is about 1.6 eV, and the latter is more stable. Therefore,the suitable temperature for the thin film growth of ZnO on sapphire is about 600 ℃, and it facilitates the formation of wurtzite structure containing Zn-O-Zn-O-Zn-O double-layers as a growth unit-cell. At 600 ℃, the average bond length of Zn-O is 0.190±0.01 nm, and the ELF value indicates that the bond of （substrate）-O-Zn-O has a distinct covalent character, whereas the （Zn）O-Al （substrate） shows a clear character of ionic bond. However, at a temperature of 800 ℃, the dissociation of Al and O atoms on the surface of the α-Al2O3（0001） leads to a disordered surface and interface structure. Thus, the Zn-hexagonal symmetry structure of the ZnO film is not observed under this condition.展开更多
ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in th...ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in the first layer Al-O is reduced, even eliminated after the surface adsorption of ZnO, and the chemical bonding energy is 434.3(±38.6) kJ·mol?1. The chemical bond of ZnO (0.185 ± 0.01 nm) has a 30° angle away from the adjacent Al-O bond, and the stable chemical adsorption position of the Zn is deflected from the surface O-hexagonal symmetry with an angle of about 30°. The analysis of the atomic populations, density of state and bonding electronic density before and after the adsorption indicates that the chemical bond formed by the O2 of the ZnO ? and the surface Al3+ has a strong ionic bonding characteristic, while the chemical bond formed by the Zn2+ and the surface O2 has an obvious covalent characteristic, which ? comes mainly from the hybridization of the Zn 4s and the O 2p and partially from that of the Zn 3d and the O 2p.展开更多
Recently, we achieved atomic-resolution optical imaging with near-field scanning optical microscopy using photon-induced force detection. In this technique, the surface photovoltage of the silicon-tip apex induced by ...Recently, we achieved atomic-resolution optical imaging with near-field scanning optical microscopy using photon-induced force detection. In this technique, the surface photovoltage of the silicon-tip apex induced by the optical near field on the surface is measured as the electrostatic force. We demonstrated atomicresolution imaging of the near field on the α-Al2O3 （0001） surface of a prism. We investigated the spatial distribution of the near field by scanning at different tip-sample distances and found that the atomic corrugation of the near-field signal was observed at greater distances than that of the atomic force microscopy signal. As the tip-sample distance increased, the normalized signal-to-noise ratio of the near field is in a gradual decline almost twice that of the frequency shift （Δf）.展开更多
Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorptio...Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configu- ration of Cu4 cluster, respectively. The adsorption energies of the two structures were also calculated. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu4 cluster on Cr2O3 （0001） surface. Moreover, it was observed that the Cu4 cluster showed the definite stable adsorption sites on Cr2O3 （0001） surface, namely 3-fold O sites. During the adsorption process of Cu4 cluster onto Cr2O3 （0001） surface, the Cu4 cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu4 cluster and Cr2O3 （0001） surface would bond in the form of local polarization to enhance the stability of adsorption configuration.展开更多
文摘The adsorption and the growth of ZnO on α-Al2O3（0001） surface at various temperatures were theoretically calculated by using a plane wave pseudopotentials （USP） method based on density functional theory.The average adsorption energy of ZnO at 400, 600 and 800 ℃ is 4.16±0.08, 4.25±0.11 and 4.05±0.23 eV respectively. Temperature has a remarkable effect on the structure of the surface and the interface of ZnO/α-Al2O3（0001）. It is found that the Zn-hexagonal symmetry deflexion does not appear during the adsorption growth of ZnO at 400 ℃, and that the ZnO[10^-10] is parallel with the [10^-10] of the α-Al2O3（0001）, which is favorable for forming ZnO film with the Zn-terminated surface. It is observed from simulation that there are two kinds of surface structures in the adsorption of ZnO at 600 ℃： one is the ZnO surface that has the Zn-terminated structure, and whose [10^-10] parallels the [10^-10] of the substrate surface, and the other is the ZnO[10^-10] //sapphire [11-20] with the O-terminated surface. The energy barrier of the phase transition between these two different surface structures is about 1.6 eV, and the latter is more stable. Therefore,the suitable temperature for the thin film growth of ZnO on sapphire is about 600 ℃, and it facilitates the formation of wurtzite structure containing Zn-O-Zn-O-Zn-O double-layers as a growth unit-cell. At 600 ℃, the average bond length of Zn-O is 0.190±0.01 nm, and the ELF value indicates that the bond of （substrate）-O-Zn-O has a distinct covalent character, whereas the （Zn）O-Al （substrate） shows a clear character of ionic bond. However, at a temperature of 800 ℃, the dissociation of Al and O atoms on the surface of the α-Al2O3（0001） leads to a disordered surface and interface structure. Thus, the Zn-hexagonal symmetry structure of the ZnO film is not observed under this condition.
文摘ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in the first layer Al-O is reduced, even eliminated after the surface adsorption of ZnO, and the chemical bonding energy is 434.3(±38.6) kJ·mol?1. The chemical bond of ZnO (0.185 ± 0.01 nm) has a 30° angle away from the adjacent Al-O bond, and the stable chemical adsorption position of the Zn is deflected from the surface O-hexagonal symmetry with an angle of about 30°. The analysis of the atomic populations, density of state and bonding electronic density before and after the adsorption indicates that the chemical bond formed by the O2 of the ZnO ? and the surface Al3+ has a strong ionic bonding characteristic, while the chemical bond formed by the Zn2+ and the surface O2 has an obvious covalent characteristic, which ? comes mainly from the hybridization of the Zn 4s and the O 2p and partially from that of the Zn 3d and the O 2p.
文摘Recently, we achieved atomic-resolution optical imaging with near-field scanning optical microscopy using photon-induced force detection. In this technique, the surface photovoltage of the silicon-tip apex induced by the optical near field on the surface is measured as the electrostatic force. We demonstrated atomicresolution imaging of the near field on the α-Al2O3 （0001） surface of a prism. We investigated the spatial distribution of the near field by scanning at different tip-sample distances and found that the atomic corrugation of the near-field signal was observed at greater distances than that of the atomic force microscopy signal. As the tip-sample distance increased, the normalized signal-to-noise ratio of the near field is in a gradual decline almost twice that of the frequency shift （Δf）.
文摘Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configu- ration of Cu4 cluster, respectively. The adsorption energies of the two structures were also calculated. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu4 cluster on Cr2O3 （0001） surface. Moreover, it was observed that the Cu4 cluster showed the definite stable adsorption sites on Cr2O3 （0001） surface, namely 3-fold O sites. During the adsorption process of Cu4 cluster onto Cr2O3 （0001） surface, the Cu4 cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu4 cluster and Cr2O3 （0001） surface would bond in the form of local polarization to enhance the stability of adsorption configuration.
