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国家自然科学基金(10964012)

作品数:6 被引量:17H指数:3
相关作者:祝恒江雷雪玲刘立仁刘志锋刘火雁更多>>
相关机构:新疆师范大学更多>>
发文基金:国家自然科学基金新疆维吾尔自治区高校科研计划更多>>
相关领域:理学更多>>

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A density-functional theory for (BAs) n clusters (n=1-14):structures,stabilities and electronic properties
2011年
This paper investigates the lowest-energy structures, stabilities and electronic properties of (BAs)n clusters (n=1- 14) by means of the density-functional theory. The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n : 4. With the increase of the cluster size (n=6), the (BAs)n clusters tend to adopt cage-like structures, which can be considered as being built from B2As2 and six-membered rings with B-As bond alternative arrangement. The binding energy per atom, second-order energy differences, vertical electron affinity and vertical ionization potential are calculated and discussed. The caculated HOMO-LUMO gaps reveal that the clusters have typical semiconductor characteristics. The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.
刘志锋雷雪玲刘立仁刘火雁祝恒江
Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters被引量:3
2010年
This paper studies the small molybdenum clusters of Mon (n=2 8) and their adsorption of N2 molecule by using the density functional theory (DFT) with the generalized gradient approximation. The optimized structures of Mon clusters show the onset of a structural transition from a close-packed structure towards a body-centred cubic structure occurred at n = 7. An analysis of adsorption energies suggests that the Mo2 is of high inertness and Mo6 cluster is of high activity against the adsorption of N2. Calculated results indicate that the N2 molecule prefers end-on mode by forming a linear or quasi-linear structure Mo-N-N, and the adsorption of nitrogen on molybdenum clusters is molecular adsorption with slightly elongated N-N bond. The electron density of highest occupied molecular orbital and lowest unoccupied molecular orbital, and the partial density of states of representative cluster are also used to characterize the adsorption properties of N2 on the sized Mon clusters.
雷雪玲
CoB_n(n≤19)团簇结构、电子性质和磁性的密度泛函理论研究被引量:5
2012年
采用密度泛函理论中的广义梯度近似(Generalized Gradient Approximation,GGA)方法,对不同自旋多重度的CoB_n(n≤19)团簇的平衡几何结构、电子性质和磁性进行了研究.表明结果随着尺寸的增加,CoB_n(n≤19)团簇最低能量结构从平面结构逐步演变为立体结构,Co从主团簇的外部向内部转移.团簇最低能量结构的二阶能量差分表明CoB_3、CoB_7、CoB_(10)、CoB_(12)、CoB_(14)和CoB_(16)团簇较相邻团簇稳定.Co的掺杂增强了硼团簇的化学活性.最低能量结构中Co的d轨道和B的p轨道存在着明显的杂化.当n<13,Co处于主团簇的外部时,Co的带电量为正,Co具有磁矩.当n≥13,Co处于主团簇的内部时,Co的带电量为负,Co的磁矩几乎为零.团簇最低能量结构的总磁矩主要来自Co的3d轨道的贡献,且总磁矩随团簇尺寸增大呈现奇偶振荡.
刘火雁雷雪玲刘志锋刘立仁祝恒江
关键词:最低能量结构密度泛函理论
FeB_N(N≤15)团簇结构、电子性质和磁性的密度泛函理论研究被引量:5
2011年
采用密度泛函理论中的广义梯度近似(Generalized Gradient Approximation,GGA)方法,对不同自旋多重度的FeB_N(N≤15)团簇的平衡几何结构、电子性质和磁性进行了研究.团簇基态结构的平均结合能、二阶能量差分和能隙均表明FeB_3、FeB_8、FeB_(12)和FeB_(14)团簇较相邻团簇稳定.团簇基态结构中Fe原子的d轨道和B原子的p轨道存在着明显的杂化.团簇基态结构的总磁矩主要来自Fe原子3d轨道的贡献,且总磁矩随团簇尺寸增大呈现奇偶振荡.
刘火雁雷雪玲陈杭刘志锋刘立仁祝恒江
关键词:基态结构密度泛函理论
Structures and electronic properties of Mo_(2n)N_n(n=1-5):a density functional study
2010年
The lowest-energy structures and the electronic properties of Mo2nNn (n=1-5) clusters have been studied by using the density functional theory (DFT) simulating package DMol3 in the generalized gradient approximation (GGA). The resulting equilibrium geometries show that the lowest-energy structures are dominated by central cores which correspond to the ground states of Mon (n = 2, 4, 6, 8, 10) clusters and nitrogen atoms which surround these cores. The average binding energy, the adiabatic electron affinity (AEA), the vertical electron affinity (VEA), the adiabatic ionization potential (AIP) and the vertical ionization potential (VIP) of Mo2nNn (n=1-5) clusters have been estimated. The HOMO LUMO gaps reveal that the clusters have strong chemical activities. An analysis of Mulliken charge distribution shows that charge-transfer moves from Mo atoms to N atoms and increases with cluster size.
陈杭雷雪玲刘立仁刘志锋祝恒江
(AlB_2)_m(m=1~6)团簇的几何结构和电子性质被引量:4
2011年
采用密度泛函理论(DFT)中的B3LYP方法得到了(A1B2)_m团簇的平衡几何结构.计算并分析了基态掺杂团簇的平均结合能、电离势、能隙和前线分子轨道.结果表明:掺杂团簇(A1B_2)_m(m=1~6)整体上具有较高化学活性,(A1B_2)_5团簇具有金属特征.Al原子总是向团簇外围扩散并且以配位数较少的方式与主团簇结合,团簇表现出以A1B2分子为基元生长的迹象.B-A1键长大于B-B键长.电荷总是从A1原子转移到B原子.(AlB_2)_m团簇中B原子的2声轨道在成键中起主要作用,并使(A1B_2)_m团簇趋于形成离域π键.
刘立仁雷雪玲陈杭刘志锋祝恒江
关键词:基态结构电子性质
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