We calculate the configurations, electronic structures, vibrational properties at the coronene/Ru（0001） interface, and adsorption of a single Pt atom on coronene/Ru（0001） based on density functional theory calcula...We calculate the configurations, electronic structures, vibrational properties at the coronene/Ru（0001） interface, and adsorption of a single Pt atom on coronene/Ru（0001） based on density functional theory calculations. The geometric structures and electronic structures of the coronene on Ru（0001） are compared with those of the graphene/Ru（0001）. The results show that the coronene/Ru（0001） can be a simplified model system used to describe the interaction between graphene and ruthenium. Further calculations of the vibrational properties of coronene molecule adsorbed on Ru（0001） suggest that the phonon properties of differently corrugated regions of graphene on Ru（0001） are different. This model system is also used to investigate the selective adsorption of Ft atoms on graphene/Ru（0001）. The configurations of Pt on coronene/Ru（0001） with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru（0001）. This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru（0001） substrate.展开更多
The microstructures of the oxide layers formed on near （0001） plane of Zircaloy-4 were investigated by autoclave tests at 360 ℃ in lithiated aqueous solution. Oxygen-rich regions with hcp structure were observed at...The microstructures of the oxide layers formed on near （0001） plane of Zircaloy-4 were investigated by autoclave tests at 360 ℃ in lithiated aqueous solution. Oxygen-rich regions with hcp structure were observed at the undulating O/M interface, and the inner surface morphology of the oxide layers formed on （0001） was only concave- convex. Monoclinic, tetragonal and cubic phases and a kind of zirconium sub-oxide with bcc structure were detected in the oxide layer near the metal matrix. This zirconium sub-oxide layer had a coherent relationship with a-Zr matrix, and the growth direction of the zirconium sub-oxide layer was nearly parallel to the [0001] direction of a-Zr regardless of the orientation of metal matrix. The orientations scattering of columnar grains formed on near （0001） plane differ from that formed on near （1010） plane.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No. 10874219）, the National Basic Research Program of China （Grant Nos. 2011CB921702 and 2011CB808401）, and the Shanghai Supercomputing Center, China.
文摘We calculate the configurations, electronic structures, vibrational properties at the coronene/Ru（0001） interface, and adsorption of a single Pt atom on coronene/Ru（0001） based on density functional theory calculations. The geometric structures and electronic structures of the coronene on Ru（0001） are compared with those of the graphene/Ru（0001）. The results show that the coronene/Ru（0001） can be a simplified model system used to describe the interaction between graphene and ruthenium. Further calculations of the vibrational properties of coronene molecule adsorbed on Ru（0001） suggest that the phonon properties of differently corrugated regions of graphene on Ru（0001） are different. This model system is also used to investigate the selective adsorption of Ft atoms on graphene/Ru（0001）. The configurations of Pt on coronene/Ru（0001） with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru（0001）. This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru（0001） substrate.
基金financially supported by the National Natural Science Foundation of China (Nos. 51171102 and 51271104)
文摘The microstructures of the oxide layers formed on near （0001） plane of Zircaloy-4 were investigated by autoclave tests at 360 ℃ in lithiated aqueous solution. Oxygen-rich regions with hcp structure were observed at the undulating O/M interface, and the inner surface morphology of the oxide layers formed on （0001） was only concave- convex. Monoclinic, tetragonal and cubic phases and a kind of zirconium sub-oxide with bcc structure were detected in the oxide layer near the metal matrix. This zirconium sub-oxide layer had a coherent relationship with a-Zr matrix, and the growth direction of the zirconium sub-oxide layer was nearly parallel to the [0001] direction of a-Zr regardless of the orientation of metal matrix. The orientations scattering of columnar grains formed on near （0001） plane differ from that formed on near （1010） plane.
