The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natura...The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency, energetic parameters, magnetic shielding constants and nucleus independent chemical shifts (NICS) were discussed. The potential surface of guest X shifting from the cage center to a face of six- membered ring was calculated at the same level. The exit transition state was demonstrated with IRC calculations. It is found that X@(HAlNH)12 complexes are dynamically stable, and Ne@(HAlNH)12 is more energetically favorable than the other complexes in thermodynamics.展开更多
The morphology. orientation relationship and stability of TiC/γ interface in Fe-Cr-Ni base composite synthesized with a liquid state in-situ process have been studied. The TiC/γ interface in as-cast sample is of coh...The morphology. orientation relationship and stability of TiC/γ interface in Fe-Cr-Ni base composite synthesized with a liquid state in-situ process have been studied. The TiC/γ interface in as-cast sample is of coherent feature. Its orientation relationship is (020)γ／／(220)TiC, [001]γ||[001]TiC. During the aging at 1473 K, the TiC/γ interface may dissolve in matrix and lamellar M23C6 compound may precipitate from γ-matrix.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
In this paper, we consider the partial differential equation of an elastic beam with structuraldamping by boundary feedback control. First, we prove this closed system is well--posed; then weestablish tbe exponential ...In this paper, we consider the partial differential equation of an elastic beam with structuraldamping by boundary feedback control. First, we prove this closed system is well--posed; then weestablish tbe exponential stability for this elastic system by using a theorem whichbelongs to F. L.Huang; finally, we discuss the distribution and multiplicity of the spectrum of this system. Theseresults are very important and useful in practical applications.展开更多
基金This work was supported by the National Natural Science Foundation of China (No. 20341005), Natural Science Foundation of Shanxi Province (No. 20011015) and the Foundation for University Key Teachers by the Ministry of Education
文摘The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency, energetic parameters, magnetic shielding constants and nucleus independent chemical shifts (NICS) were discussed. The potential surface of guest X shifting from the cage center to a face of six- membered ring was calculated at the same level. The exit transition state was demonstrated with IRC calculations. It is found that X@(HAlNH)12 complexes are dynamically stable, and Ne@(HAlNH)12 is more energetically favorable than the other complexes in thermodynamics.
文摘The morphology. orientation relationship and stability of TiC/γ interface in Fe-Cr-Ni base composite synthesized with a liquid state in-situ process have been studied. The TiC/γ interface in as-cast sample is of coherent feature. Its orientation relationship is (020)γ／／(220)TiC, [001]γ||[001]TiC. During the aging at 1473 K, the TiC/γ interface may dissolve in matrix and lamellar M23C6 compound may precipitate from γ-matrix.
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.
文摘In this paper, we consider the partial differential equation of an elastic beam with structuraldamping by boundary feedback control. First, we prove this closed system is well--posed; then weestablish tbe exponential stability for this elastic system by using a theorem whichbelongs to F. L.Huang; finally, we discuss the distribution and multiplicity of the spectrum of this system. Theseresults are very important and useful in practical applications.
