Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 t...Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 trial structures were generated by allowing for the geometric, conformational, charge, and spin isomerism. Based on the optimized structures and calculated energies at the B3LYP/LANL2DZ level, two stable isomers were determined for the title complex. And they were further studied systematically in comparison with the experimental structure. The basis sets 6-31G＊（LANL2DZ for Tc）, 6-31G＊（cc-pVDZ-pp for Tc）, and DGDZVP have also been employed in combination with the B3LYP functional to study the basis set effect on the geometries of isomers. The optimized structures agree well with the available experimental data, and the bond lengths are more sensitive to the basis set than the bond angles. The charge distributions were studied by the Mulliken population analysis and natural bond orbital analysis. The results reflect a significant ligand-to-metal electron donation.展开更多
Nodes play different roles or have different functions in many natural and social networks.In this paper,a simple model with different types of nodes and deterministic selective linking rule is proposed.The structural...Nodes play different roles or have different functions in many natural and social networks.In this paper,a simple model with different types of nodes and deterministic selective linking rule is proposed.The structural properties by theoretical predictions are investigated that the given model exhibits a power-law distribution.展开更多
Recent studies have shown that the triple-phase contact line has critical effect on the contact angle hysteresis of surfaces.In this study,patterned surfaces with various surface structures of different area fractions...Recent studies have shown that the triple-phase contact line has critical effect on the contact angle hysteresis of surfaces.In this study,patterned surfaces with various surface structures of different area fractions were prepared by electron etching on a silicon wafer.The advancing angle,receding angle and hysteresis angle of these surfaces were measured.Our experimental results showed that while the geometry of microstructure and contact line have a minor effect on the advancing angle,they have a significant effect on the receding angle and thus the hysteresis angle.We have shown that the effect of microstructure and the contact line can be described by a quantitative parameter termed the triple-phase line ratio.The theoretical predictions were in good agreement with our experimental results.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20801024 and No.21001055）, the Natural Science Foundation of Jiangsu Province （No.BK2009077）, and the Science Foundation of Health Department of Jiangsu Province （No.H200963）.
文摘Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 trial structures were generated by allowing for the geometric, conformational, charge, and spin isomerism. Based on the optimized structures and calculated energies at the B3LYP/LANL2DZ level, two stable isomers were determined for the title complex. And they were further studied systematically in comparison with the experimental structure. The basis sets 6-31G＊（LANL2DZ for Tc）, 6-31G＊（cc-pVDZ-pp for Tc）, and DGDZVP have also been employed in combination with the B3LYP functional to study the basis set effect on the geometries of isomers. The optimized structures agree well with the available experimental data, and the bond lengths are more sensitive to the basis set than the bond angles. The charge distributions were studied by the Mulliken population analysis and natural bond orbital analysis. The results reflect a significant ligand-to-metal electron donation.
文摘Nodes play different roles or have different functions in many natural and social networks.In this paper,a simple model with different types of nodes and deterministic selective linking rule is proposed.The structural properties by theoretical predictions are investigated that the given model exhibits a power-law distribution.
基金supported by the National Natural Science Foundation of China (Grant Nos. 0902015 and 11025208)the Research Funds for the Doctoral Program of Higher Education of China (Grant Nos.20091101120001 and 20111101110003)
文摘Recent studies have shown that the triple-phase contact line has critical effect on the contact angle hysteresis of surfaces.In this study,patterned surfaces with various surface structures of different area fractions were prepared by electron etching on a silicon wafer.The advancing angle,receding angle and hysteresis angle of these surfaces were measured.Our experimental results showed that while the geometry of microstructure and contact line have a minor effect on the advancing angle,they have a significant effect on the receding angle and thus the hysteresis angle.We have shown that the effect of microstructure and the contact line can be described by a quantitative parameter termed the triple-phase line ratio.The theoretical predictions were in good agreement with our experimental results.
