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61.
Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively. 相似文献
62.
使用结构简单的单温炉设备,通过三步升温热解二茂铁、三聚氰氨混合物方法,在二氧化硅、多晶陶瓷基底上分别合成了碳纳米管阵列、碳纳米管捆束.使用扫描电子显微镜、透射电子显微镜、电子能量损失谱和x射线光电子能谱对合成样品进行了结构和成分分析.结果显示:两种基底上合成的纳米管均为多壁纯碳管;生长于光滑二氧化硅表面的碳纳米管具有高度取向性和一致的外径,长度为10—40μm.碳纳米管采取催化剂顶端生长模式并展示出类杯状形貌;生长于粗糙多晶陶瓷表面的碳纳米管捆束随机取向,碳纳米管直径为15—80nm,长度在几百微米,展示
关键词:
碳纳米管
热解法
三步升温工艺 相似文献
63.
Pengbo Jiang Tiexin Cheng Yan Liu Xianghao Cui Yingli Bi Kaiji Zhen 《Reaction Kinetics and Catalysis Letters》2004,82(1):49-56
The novel phase transfer catalysts S-8 [4-(dimethyloctylammonium) propansultan] and DB-X [1,4-bis(triethylmethylammonium)benzene dibromide] were synthesized and employed for high conversion synthesis of dichlorocyclopropane from various olefins.This revised version was published online in December 2005 with corrections to the Cover Date. 相似文献
64.
65.
This Note addresses the derivation of an improved On-Surface Radiation Condition for the numerical solution of the exterior Helmholtz equation at high-frequencies. This condition is built as an approximation of the Neumann-to-Dirichlet map by using a local regularization of its principal classical symbol in the gliding zone for modelling the creeping waves. The numerical simulation of this pseudodifferential operator is efficiently realized with a linear cost according to the dimension of the boundary element approximation space using suitable complex Padé approximants. A numerical example is provided. To cite this article: X. Antoine et al., C. R. Acad. Sci. Paris, Ser. I 340 (2005). 相似文献
66.
C Guéret N Jussien O Lhomme C Pavageau C Prins 《The Journal of the Operational Research Society》2003,54(5):458-465
In this paper, we describe an aircraft loading problem submitted by the French military agency (DGA) as part of a more general military airlift planning problem. It can be viewed as a kind of bi-dimensional bin-packing problem, with heterogeneous bins and several additional constraints. We introduce two-phase methods for solving this NP-hard problem. The first phase consists in building good initial solutions, thanks to two fast algorithms: a list-based heuristic and a loading pattern generation method. Both algorithms call a constraint-based subroutine, able to determine quickly if the items already loaded can be reshuffled to accommodate a new object. The second phase improves these preliminary solutions using local search techniques. Results obtained on real data sets are presented. 相似文献
67.
利用场发射显微镜和四极质谱计研究了充入高纯O2的四极质谱和O2对单壁碳纳米管场发射的影响.单壁碳纳米管经过约1000℃的热处理得到清洁态场发射像后,充入O2,分别测量了O2吸附和脱附后场发射的I V特性.实验观测到在单壁碳纳米管上O2的吸附使场发射电流减小,说明逸出功增加.在10-4Pa的O2压强下对单壁碳纳米管进行约1000℃的热处理,可以产生氧化刻蚀作用,观测到场发射像的变化,并测量了氧化刻蚀产生的I V特性变化.
关键词:
单壁碳纳米管
场发射显微镜
场发射
四极质谱 相似文献
68.
L. C. Lew Yan Voon C. Galeriu M. Willatzen 《Physica E: Low-dimensional Systems and Nanostructures》2003,18(4):547-549
We argue that the two-dimensional elliptic quantum dot problem with finite barrier cannot be exactly solved, contrary to a recent assertion (van den Broek and Peeters, Physica E 11 (2001) 345. We also prove it explicitly by numerically calculating the correct energy spectrum. 相似文献
69.
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