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用量子化学 AMI方法分别计算了H_2,N_2,O_2,HF, CO和 NO在 C_60笼中的笼中状态下和自由状态下的势能曲线.重点讨论了C_60的笼效应,而且提出了“笼中态”的概念,计算结果表明:处于笼中态的分子其键长与自由态的分子无多大区别,但是键能却增加了许多。  相似文献   
2.
The rotation dynamics of C60 molecules in organic superconductor K3C60 has been investigated from the viewpoint of intramolecular interaction.It is determined that the rotation of C60 at room temperature has been frozen up within a small region of rotation angle (0→50°),and pointed out that the reason for the freeze is the physical interaction rather than the geometrical hindrance.The computations of the interactions for alkali-doped compounds A3-xAxC60(x=1,2,3;A,A'= K,Rb,Cs) other than K3C60 have also been carried out.From the obtained results,it is seen that the superconducting transition temperatures Tc are strongly connected with the interactions in them,and this observation is consistent with the discovery of the correlation between Tc and lattice constants a  相似文献   
3.
In this paper, we carry out the calculation on the system (X@C60)(X=Li, Na, K, Kb, Cs; F, Cl, Br, I), where the position of X changes along 5 typical symmetry directions. For the calculation of quantum chemistry we use EHMO/ASED method, for the calculation of molecular mechanics we use Buckingham potential (exp-6-1) function, and for the calculation of thermo-chemical cycle we use individually isolating the processes such as the structure variation, charge transfer and charge distribution, and their interactions etc. The calculation results show that (1) In the region of radius r≈0.2 nm of the Ceo cage, the potential field is nearly spherical; (2) Except for Li and Na, the systems are the most stable with minimum energies at the center of C60 cage. For Li and Na, the systems are the most stable with minimum energies at r≈0.16 nm and r≈0.13 nm, respectively. In view of the interactive region of chemical bonds, the interactions between X and the C60 cage do not belong to the classical chemical bonds; (  相似文献   
4.
系统地研究了内嵌复合物X@C60(X=第IA簇或第VIIA族元素)形成过程的能量变化,以及其中笼环境下X与C60间相互作用的变化特征与键本质。结果表明:(1)C60笼环境力场具有球对称性;(2)各种分解与总相互作用与内嵌原子的原子序数或原子半径呈现出规则的递变规律;(3)除I外,其余元素原子与C60间的作用对各自复合物的稳定性都有正效应的较大贡献;(4)X在C60笼环境中居心或偏心的稳定位置是各种  相似文献   
5.
The potential energy curves of some small molecules, H2, N2, O2, F2, HF, CO and NO, in the caged state within C60 cage and in the free state have been calculated by the quantum-chemical method AM1. In this study, the focus is on the cage effect of C60, and the concept of caged state is put forward. The results show that the bond lengths in the caged states are not much different from those in their corresponding free states, but the bond intensities in the caged states are much greater than those in their corresponding free states.  相似文献   
6.
The intermolecular interactions in alkali-doped C60 solids, A3-x-yA'xA"yC60(A, A', A" =alkali; x y ≤3), have been calculated, and their correlations with the structures and the superconducting transition temperaturesTc have also been investigated. It is found that the variations of the lattice constants a0 of A3-x-yA'x A"yC60 solids and the superconducting transition temperatures Tc can be satisfactorily explained from the viewpoint of interaction. It is shown that the relationship of Tc with interaction is much closer than that of Tc with lattice constant a0. Therefore, we can say it is the physical factors such as interaction, other than the geometrical structure factors such as a0, that should be reasonably taken as the primitive cause of the sudden change of superconductivity from pristine C60 to its alkali-doped compounds and of the variation of Tc among superconductors of A3-x-yA'xA'yC60.  相似文献   
7.
从分子间相互作用的角度对有机超导体K_3C_(60)中C_(60)的旋转动力学进行了研究,确定了常温下C_(60)的旋转运动被冻结在一个小旋转角范围内(0°~50°),并指出冻结原因是物理的相互作用而非几何的结构位阻,对其他一些具有超导性的碱金属掺杂物A_xA′_(3-x)C_(60)(x=1,2,3;A,A′=K,Rb,Cs)中的相互作用也进行了计算,发现它们的超导转变温度T_c与其间相互作用相关,此与业已发现的T_c与晶格常数a的相关性一致。  相似文献   
8.
The interactions between the embedded atom X (X=Li,Na,K,Rb,Cs; F,Cl,Br,I) and C60cage in the endohedral-form complexes (X@C60) are calculated and discussed according to molecular mechanics from the point of view of the bonding and non-bonding.It is found from the computational results that for atoms with radii larger than Li's,their locations with the minimum interaction in (X@C60) are at the cage center,while atom Li has an off-center location with the minimum interaction deviation of-0.05 nm,and the cage-environment in C60 can be regarded as sphero-symmetry in the region with radius r of ~0.2 nm.It is shown that the interaction between X and C60 cage is of non-bonding characteristic,and this non-bonding interaction is not purely electrostatic.The repulsion and dispersion in non-bonding interactions should not be neglected,which make important contribution to the location with minimum interaction of X,at center or off center.Some rules about the variations of interactions with atomic radii have been ob  相似文献   
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