We studied the co-adsorption of hydrogen molecule and ions （Li, K, Mg, Ca） inside the single-walled carbon nanotubes （SWNTs） by using density-functional theory （DFT）. The band structures （BS）, density of stat...We studied the co-adsorption of hydrogen molecule and ions （Li, K, Mg, Ca） inside the single-walled carbon nanotubes （SWNTs） by using density-functional theory （DFT）. The band structures （BS）, density of states （DOS）, charge transfer and difference charge density are presented. We discussed the interaction between the ions （Li, K, Mg, Ca） and H2 Meanwhile, the binding energy indicates that ionization can increase the adsorption energy of H2 in CNT.展开更多
Zn1-xCdx O films are grown on c-sapphire substrates by laser molecular beam epitaxy（LMBE） at different temperatures. Their crystallographic structures, compositions, surface electronic structures are investigated. T...Zn1-xCdx O films are grown on c-sapphire substrates by laser molecular beam epitaxy（LMBE） at different temperatures. Their crystallographic structures, compositions, surface electronic structures are investigated. The a-axis lattice constant of Zn0.95Cd0.05 O is 3.20. Moreover, the epitaxial relationship shows a 30°-in-plane rotation of the film with respect to the c-sapphire substrate. When the substrate temperatures arrives at 500℃, the in situ reflection high-energy electron diffraction（RHEED） pattern of Zn Cd O film shows sharp streaky pattern. The maximum Cd content of Zn Cd O film grown at low substrate temperatures increases up to about 29.6 at.%, which is close to that of the ceramic target. In situ ultraviolet photoelectron spectroscopy（UPS） measurements demonstrate that Zn Cd O film exhibits intense peaks at 4.7 e V and 10.7 e V below the Fermi level, which are assigned to the O 2p and Zn 3p states. Energetic distance between Zn 3d and Cd 4d is 0.60 e V. Above 470 nm, the thin film shows excellent optical transmission.展开更多
ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy.The band offsets of the ZnO/Al_(2)O_(3) heterojunction are studied by in situ x-ray photoelectron spectroscopy.The valence band of Al_(2)O_(...ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy.The band offsets of the ZnO/Al_(2)O_(3) heterojunction are studied by in situ x-ray photoelectron spectroscopy.The valence band of Al_(2)O_(3) is found to be 3.59±0.05 eV below that of ZnO.Together with the resulting conduction band offset of 2.04±0.05 eV,this indicates that a type-I staggered band line exists at the ZnO/Al_(2)O_(3) heterojunction.展开更多
Using first-principles calculations,we predict that a single C_(2)H_(4) or C_(5)H_(5) molecule can form a stable complex with two rare earth metals such as La,Eu,and Ho.The La_(2)C_(2)H4 complex then absorbs up to six...Using first-principles calculations,we predict that a single C_(2)H_(4) or C_(5)H_(5) molecule can form a stable complex with two rare earth metals such as La,Eu,and Ho.The La_(2)C_(2)H4 complex then absorbs up to sixteen hydrogen molecules,reaching a gravimetric storage capacity of 9.5wt%by adding a rare-earth metal atom,The results show that Eu-4f electrons have little impact on the hydrogen adsorption.The nature of bonding between Eu and H_(2) is due to the hybridization of Eu-5d with the H-1s orbital.展开更多
基金Supported by the National Natural Science Foundation of China (Nos.11074176 and 10976019)the Research Fund for the Doctoral Program of Higher Education of China (No.20100181110080)
文摘We studied the co-adsorption of hydrogen molecule and ions （Li, K, Mg, Ca） inside the single-walled carbon nanotubes （SWNTs） by using density-functional theory （DFT）. The band structures （BS）, density of states （DOS）, charge transfer and difference charge density are presented. We discussed the interaction between the ions （Li, K, Mg, Ca） and H2 Meanwhile, the binding energy indicates that ionization can increase the adsorption energy of H2 in CNT.
基金Project supported by the Special Funds from the Ministry of National Science and Technology Major Instrumentation,China(Grant No.2011YQ130018)the Open Foundation of Joint Laboratory for Extreme Conditions Matter Properties,Southwest University of Science and Technology and Research Center of Laser Fusion,China Academy of Engineering Physics(Grant No.12zxjk06)the National High Technology Research and Development Program of China(863 Program)
文摘Zn1-xCdx O films are grown on c-sapphire substrates by laser molecular beam epitaxy（LMBE） at different temperatures. Their crystallographic structures, compositions, surface electronic structures are investigated. The a-axis lattice constant of Zn0.95Cd0.05 O is 3.20. Moreover, the epitaxial relationship shows a 30°-in-plane rotation of the film with respect to the c-sapphire substrate. When the substrate temperatures arrives at 500℃, the in situ reflection high-energy electron diffraction（RHEED） pattern of Zn Cd O film shows sharp streaky pattern. The maximum Cd content of Zn Cd O film grown at low substrate temperatures increases up to about 29.6 at.%, which is close to that of the ceramic target. In situ ultraviolet photoelectron spectroscopy（UPS） measurements demonstrate that Zn Cd O film exhibits intense peaks at 4.7 e V and 10.7 e V below the Fermi level, which are assigned to the O 2p and Zn 3p states. Energetic distance between Zn 3d and Cd 4d is 0.60 e V. Above 470 nm, the thin film shows excellent optical transmission.
基金Supported by the Major Instrumentation Special of the Ministry of Science and Technology of China under Grant No 2011YQ130018Open Foundation of Joint Laboratory for Extreme Conditions Matter Properties,Southwest University of Sci-ence and Technology and Research Center of Laser Fusion,CAEP(No 12zxjk06)the National High-Technology Research and Development Program of China.
文摘ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy.The band offsets of the ZnO/Al_(2)O_(3) heterojunction are studied by in situ x-ray photoelectron spectroscopy.The valence band of Al_(2)O_(3) is found to be 3.59±0.05 eV below that of ZnO.Together with the resulting conduction band offset of 2.04±0.05 eV,this indicates that a type-I staggered band line exists at the ZnO/Al_(2)O_(3) heterojunction.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11074176,10976019the Research Fund for the Doctoral Program of Higher Education of China under Grant No 20100181110080.
文摘Using first-principles calculations,we predict that a single C_(2)H_(4) or C_(5)H_(5) molecule can form a stable complex with two rare earth metals such as La,Eu,and Ho.The La_(2)C_(2)H4 complex then absorbs up to sixteen hydrogen molecules,reaching a gravimetric storage capacity of 9.5wt%by adding a rare-earth metal atom,The results show that Eu-4f electrons have little impact on the hydrogen adsorption.The nature of bonding between Eu and H_(2) is due to the hybridization of Eu-5d with the H-1s orbital.
