共查询到20条相似文献,搜索用时 156 毫秒
1.
《原子与分子物理学报》2015,(4)
本文基于第一性原理的广义梯度近似GGA下对XMgn(X=K,Na,n=1-12)团簇的结构与性质进行了研究.通过对结构、束缚能、二阶能量差分和劈裂能的分析发现:KMgn(n=1-12)团簇在n5时,其几何结构转变为笼状;在n=12时,K原子进入到团簇的内部且呈逃逸的趋势;KMgn(n=1-12)团簇的相对稳定性在n=6,9时增强;对于Na Mgn(n=1-12)团簇,在n6时,团簇的结构相对简单;在n大于等于6时,团簇的结构呈现出比较复杂的立体结构;Na Mgn(n=1-12)团簇在n=6,9时团簇的相对稳定性增强;最后对比分析KMgn,Na Mgn(n=1-12)的二阶能量差分和劈裂能发现;在n=6时,两种团簇的相对稳定性都较强,但KMg6团簇的稳定性优于Na Mg6团簇. 相似文献
2.
刘远全 《原子与分子物理学报》2018,35(6)
本文采用第一性原理研究了(NaP3)n(n=1~5)团簇的几何结构、能隙、电荷分布以及态密度.研究结果表明: NaP3团簇为线型结构,是(NaP3)n(n=1~5)团簇中的基本单元,随着n增大,团簇转变为环状结构和空间结构,; (NaP3)3团簇的能隙出现峰值, 表明该团簇较其他团簇有较高的稳定性; (NaP3)3团簇中对于高能量区域的态密度是由Na 3s和P 3p轨道贡献,其中在费米附近的能量主要由P 3p轨道贡献, 对于低能量区域的态密度主要由Na 3s轨道贡献; (NaP3)n(n=1~5)团簇中的Na原子电荷分布均为正值, 表明电荷总体上是从Na原子转移到P原子. 相似文献
3.
刘远全 《原子与分子物理学报》2017,34(4):644-648
本文采用第一性原理研究了(NaP_3)_n(n=1~5)团簇的几何结构、能隙、电荷分布以及态密度.研究结果表明:NaP_3团簇为线型结构,是(NaP_3)_n(n=1~5)团簇中的基本单元,随着n增大,团簇转变为环状结构和空间结构;(NaP_3)_3团簇的能隙出现峰值,表明该团簇较其他团簇有较高的稳定性;(NaP_3)_3团簇中对于高能量区域的态密度是由Na 3s和P 3p轨道贡献,其中在费米附近的能量主要由P 3p轨道贡献,对于低能量区域的态密度主要由Na 3s轨道贡献;(NaP_3)_n(n=1~5)团簇中的Na原子电荷分布均为正值,表明电荷总体上是从Na原子转移到P原子. 相似文献
4.
刘远全 《原子与分子物理学报》2019,36(6)
本文采用第一性原理研究了(NaP3)n(n=1~5)团簇的几何结构、能隙、电荷分布以及态密度.研究结果表明: NaP3团簇为线型结构,是(NaP3)n(n=1~5)团簇中的基本单元,随着n增大,团簇转变为环状结构和空间结构,; (NaP3)3团簇的能隙出现峰值, 表明该团簇较其他团簇有较高的稳定性; (NaP3)3团簇中对于高能量区域的态密度是由Na 3s和P 3p轨道贡献,其中在费米附近的能量主要由P 3p轨道贡献, 对于低能量区域的态密度主要由Na 3s轨道贡献; (NaP3)n(n=1~5)团簇中的Na原子电荷分布均为正值, 表明电荷总体上是从Na原子转移到P原子. 相似文献
5.
Na3B3Hn团簇的结构与电子特性 总被引:1,自引:1,他引:0
使用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-311+g(d)基组水平上对Na3B3Hn团簇各种可能的构型进行几何优化,预测了各团簇的最稳定结构:并对最稳定结构的平均结合能(Eb),二阶能量差分(Δ2E)和能隙(Eg)等进行了理论研究.结果表明:随着氢原子数的增加,Na3B3Hn团簇的结构由平面转变为复杂的三维立体结构;Na3B3Hn团簇的平均结合能、二阶差分能和能隙等均表现出明显的“奇-偶”振荡和“幻数”效应;Na3B3H8,Na3B3H12,Na3B3H18和Na3B3H20团簇稳定性大于Na3B3Hn中的其他团簇,为Na3B3Hn团簇中最稳定的几种团簇. 相似文献
6.
使用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-311+g(d)基组水平上对Na3B3Hn团簇各种可能的构型进行几何优化,预测了各团簇的最稳定结构: 并对最稳定结构的平均结合能(Eb),二阶能量差分(Δ2E)和能隙(Eg)等进行了理论研究。结果表明: 随着氢原子数的增加, Na3B3Hn团簇的结构由平面转变为复杂的三维立体结构; Na3B3Hn团簇的平均结合能、二阶差分能和能隙等均表现出明显的“奇-偶”振荡和“幻数”效应; Na3B3H8, Na3B3H12, Na3B3H18和Na3B3H20团簇稳定性大于Na3B3Hn中的其他团簇, 为Na3B3Hn团簇中最稳定的几种团簇。 相似文献
7.
8.
9.
10.
11.
We study the percolation properties of graph partitioning on random regular graphs with N vertices of degree k. Optimal graph partitioning is directly related to optimal attack and immunization of complex networks. We find that for any partitioning process (even if nonoptimal) that partitions the graph into essentially equal sized connected components (clusters), the system undergoes a percolation phase transition at f = fc = 1-2/k where f is the fraction of edges removed to partition the graph. For optimal partitioning, at the percolation threshold, we find S approximately N 0.4 where S is the size of the clusters and l approximately N 0.25 where l is their diameter. Also, we find that S undergoes multiple nonpercolation transitions for f相似文献
12.
研究了二苯基硫脲分别与二十羧基三钌和十二羰基二铁的配位取代反应,红外光谱跟踪反应从开始到结束,谱图数据揭示出原始物消失和新物质的形成过程,并对产物Ru3(CO)9CSN2HPh2和Fe3(CO)sS2CNPh作了KBr压片红外光谱表征。 相似文献
13.
14.
Coherent Stokes and anti-Stokes Raman scattering CSRS and CARS have been employed to study the spectroscopy of nitrogen molecules and clusters in the expansion of a supersonic jet. In the vibrational spectrum, at strong stagnation conditions, an intense redshifted peak is observed which can be assigned to the intramolecular vibrations in large N2 clusters having adopted the -phase structure. Another weak feature is assigned to nitrogen clusters in the -phase. In the rotational region of the spectrum only monomer features have been observed. The failing to observe librational motions is consistent with the finding that the nitrogen clusters are predominantly in the orientationally unordered -phase. The low rotational temperature suggests supercooling of the -phase. 相似文献
15.
K. H. Bennemann 《Zeitschrift für Physik B Condensed Matter》1985,60(2-4):161-164
Recent experimental results on the stability of positively charged metallic clusters are analyzed. The stability of multiply positively charged spherical Pbn-clusters can be explained by assuming that metallic-like screening begins to occur in clusters with approximately 30 or more atoms and becomes bulk-like in clusters with approximately 300 atoms or more. Linearly shaped clusters Pbn
++ are stable forn6, but cease to exist for energetic reasons ifn13 atoms. Results for the stability of two-fold positively charged transition-metal clusters are also given.Dedicated to B. Mühlschlegel on the occasion of his 60th birthday 相似文献
16.
Iron-sulfur clusters are mixed-valence systems exhibiting both localized and delocalized valence states. We discuss here spin-coupling
models for two types of oxidized [3Fe-4S] clusters with localized Fe3+ valence states; a Heisenberg Hamiltonian with isotropic antiferromagnetic exchange fits the data well. Reduced [3Fe-4S] clusters,
on the other hand, contain a trapped Fe3+ site and a delocalized Fe3+-Fe2+ pair. The pair has spin S12=9/2 (formally ferromagnetic coupling) and is antiferromagnetically coupled to the Fe3+ S3=5/2 spin to yield a system spin S=2. We discuss also recent results for [4Fe-4S] clusters such as [3Fe-4S]→[4Fe-4S] conversions,
incorporation of other metals into the iron-sulfur core, and the observation of novel spin states. 相似文献
17.
Transformation of Sign of Nonlinear Refraction between Mo(W)/S/Cu Planar Metal Clusters 总被引:6,自引:0,他引:6
下载免费PDF全文
![点击此处可从《中国物理快报》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Optical nonlinear refractive properties of a series of Mo(W)/S/Cu planar square clusters are investigated using the Z-scan technique with the ns laser pulses at the wavelength of 532 nm. The result shows that the planar metal clusters containing the halogen ligands demonstrate the self-focusing effect, and the other planar metal dusters demonstrate the self-defocusing effect. These facts indicate that the halogen ligands can act as crucial factors in determining the sign of the nonlinear refraction of the Mo(W)/S/Cu planar metal clusters. The analysis of the experimental data shows that the planar clusters with halogen ligands possess greater refraction volume of the excited state than that of the ground state, while the other planar clusters possess the smaller refraction volume of the excited state than that of the ground state. 相似文献
18.
Ling WL Bartelt NC Pohl K de la Figuera J Hwang RQ McCarty KF 《Physical review letters》2004,93(16):166101
We find that less than 0.01 monolayer of S can enhance surface self-diffusion on Cu(111) by several orders of magnitude. The measured dependence of two-dimensional island decay rates on S coverage (theta(S)) is consistent with the proposal that Cu3S3 clusters are responsible for the enhancement. Unexpectedly, the decay and ripening are diffusion limited with very low and very high theta(S) but not for intermediate theta(S). To explain this result we propose that surface mass transport in the intermediate region is limited by the rate of reaction to form Cu3S3 clusters on the terraces. 相似文献
19.
利用密度泛函理论中的广义梯度近似(GGA)对PbnS(n=1~13)团簇进行几何结构优化,并对能量和频率进行计算,得到了PbnS(n=1~13)团簇的基态结构和稳定结构.计算结果表明:PbnS团簇的平均结合能比Pbn团簇的平均结合能要大,且n=4和10为PbnS团簇的幻数.在PbnS团簇中,电荷都是从Pb原子向S原子转移且以共价键和离子键共存. 相似文献
20.
密度泛函理论对PbnS(n=1-13)团簇结构和电子性质的研究 总被引:1,自引:1,他引:0
利用密度泛函理论中的广义梯度近似(GGA)对PbnS(n=1-13)团簇进行几何结构优化,并对能量和频率进行计算,得到了PbnS(n=1-13)团簇的基态结构和稳定结构。计算结果表明:PbnS团簇的平均结合能比Pbn团簇的平均结合能要大,且n=4和10为PbnS团簇的幻数。在PbnS团簇中,电荷都是从Pb原子向S原子转移且以共价键和离子键共存。 相似文献