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Fujikawa Y Akiyama K Nagao T Sakurai T Lagally MG Hashimoto T Morikawa Y Terakura K 《Physical review letters》2002,88(17):176101
The structure of Ge(105)-(1 x 2) grown on Si(105) is examined by scanning tunneling microscopy (STM) and first-principles calculations. The morphology evolution with an increasing amount of Ge deposited documents the existence of a tensile surface strain in Si(105) and its relaxation with increasing coverage of Ge. A detailed analysis of high-resolution STM images and first-principles calculations produce a new stable model for the Ge(105)-(1 x 2) structure formed on the Si(105) surface that includes the existence of surface strain. It corrects the model developed from early observations of the facets of "hut" clusters grown on Si(001). 相似文献
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Fujikawa Y Nagao T Yamada-Takamura Y Sakurai T Hashimoto T Morikawa Y Terakura K Lagally MG 《Physical review letters》2005,94(8):086105
The structure and stability of the hydrogen-terminated (105) surface of Ge deposited on Si(105) substrates are investigated by scanning tunneling microscopy (STM). Investigations combining STM, electron energy loss spectroscopy, and theory reveal that Si incorporation into the surface Ge layer of hydrogen-terminated Ge/Si(105) drastically destabilizes the surface. The STM images obtained on this surface are well explained by the recently established rebonded-step structure model. 相似文献
17.
A novel addition reaction of an aromatic hydrazine to the diketone derivative of C60 occurs highly regioselectively with an unusual migration of two hydrogen atoms from the hydrazine to the fullerene and affords a fluorescent product having a methylene carbon along the orifice. 相似文献
18.
Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study 总被引:2,自引:0,他引:2
We present a first-principles molecular dynamics study of water near and above the critical point ( T = 647 K, rho = 0.32 g/cm(3)). We find that the systems undergo fast dynamics with continuous formation and breaking of H bonds. At low density, the system fragments mostly into trimers, dimers, and single molecules. At a higher density, more complex structures appear and an extended, albeit very dynamical, H-bond network can be identified. These structures have important consequences for the screening properties of the system. This offers a clue to understanding the peculiar chemical behavior of a supercritical system and allows thermodynamical tuning of its solvent properties. 相似文献
19.
Rousseau R Boero M Bernasconi M Parrinello M Terakura K 《Physical review letters》2000,85(6):1254-1257
By ab initio constant pressure molecular dynamics, we have identified the structure of phase V and phase VI of H2S at 35 and 65 GPa, respectively. The theoretical IR spectra of both phases are consistent with experimental findings and support our proposed structural models. We find that phase V is characterized by the presence of charged SH+3 and SH- species which are created and destroyed dynamically, whereas phase VI is no longer a molecular phase but consists of sheets of S with the majority of H intercalated between the layers. The stability of the two phases with respect to dissociation into elemental crystalline hydrogen and sulfur is discussed. 相似文献
20.
Susumu Kuwamura Yuuki Yoshinoya Noriaki Miura Fumiaki Tsumuraya Makoto Sakamoto Naoshi Baba 《Optical Review》2011,18(1):19-26
A bispectral method for astronomical speckle imaging utilizes an average speckle bispectrum of an object to derive its Fourier
phase. There has been, however, a problem in conventional bispectral algorithm owing to difficulty in processing bispectral
data in a four-dimensional (4D) space. In this paper, we propose an implementation to overcome this problem, where a one-dimensional
(1D) object projection is reconstructed from a two-dimensional (2D) average bispectrum of speckle projections, and object
projections so obtained at various angles are then tomographically combined into a 2D object image. In this tomographic approach,
processes are separable into those for individual projection angles, implying that bispectral data required to be stored at
a time are from 4D to 2D and computation time can be substantially reduced by parallelizing angle-by-angle processes. We have
performed experiments using simulated and observed data, and have demonstrated the feasibility of the present approach with
an achievable accuracy comparable to that of a conventional approach. 相似文献