The chemisorption intensities of NH_3 and CO on aluminum clusters A1_n(n=l-13) have been theoretically predicted by using CNDO/2 method and properly selecting the clusters' geometries.The results show that the che...The chemisorption intensities of NH_3 and CO on aluminum clusters A1_n(n=l-13) have been theoretically predicted by using CNDO/2 method and properly selecting the clusters' geometries.The results show that the chemisorptions of NH_3 and GO on Al_2,Al_6 and Al_12 are magically stable and thus are in good agreement with the experimental results.In addition,an electronic structure analysis is made to expound the nature of such a size effect.展开更多
This paper investigates the geometrical structures and relative stabilities of neutral A1Sn (n=2-9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-3...This paper investigates the geometrical structures and relative stabilities of neutral A1Sn (n=2-9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311C(d) level. The ground state structures of the A1Sn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn (n = 2-9) clusters, AlS4 and AlS6 are the most stable.展开更多
The synthesis of heterometallic aluminum-based materials is challenging yet attractive,due to their potential applications in optics,catalysis,magnetism and semiconductor device.We have now successfully synthesized tw...The synthesis of heterometallic aluminum-based materials is challenging yet attractive,due to their potential applications in optics,catalysis,magnetism and semiconductor device.We have now successfully synthesized two Al,Niz heterometallic clusters bearing different peripheral alkoxide ligands through a heterometal substitution strategy.展开更多
文摘The chemisorption intensities of NH_3 and CO on aluminum clusters A1_n(n=l-13) have been theoretically predicted by using CNDO/2 method and properly selecting the clusters' geometries.The results show that the chemisorptions of NH_3 and GO on Al_2,Al_6 and Al_12 are magically stable and thus are in good agreement with the experimental results.In addition,an electronic structure analysis is made to expound the nature of such a size effect.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10647008 and 50971099)the Research Fund for the Higher Education Doctoral Program (Grant No. 20096101110017)+1 种基金Key Project of Natural Science Foundation of Shaanxi Province of China (Grant No. 2010JZ002)the Graduate Innovation Fund of the Northwest University of China(Grant No. 09YZZ44)
文摘This paper investigates the geometrical structures and relative stabilities of neutral A1Sn (n=2-9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311C(d) level. The ground state structures of the A1Sn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn (n = 2-9) clusters, AlS4 and AlS6 are the most stable.
基金This work is supported by the National Natural Science Foundation of China(92061104,21935010 and 21973096)the Natural Science Foundation of Fujian Province(2021J06035)the Youth Innovation Promotion Association CAS(Y2018081).
文摘The synthesis of heterometallic aluminum-based materials is challenging yet attractive,due to their potential applications in optics,catalysis,magnetism and semiconductor device.We have now successfully synthesized two Al,Niz heterometallic clusters bearing different peripheral alkoxide ligands through a heterometal substitution strategy.