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第十六届全国化学动力学会议

作者： Xianglei Kong Tianjin Key Lab for Rare Earth Materials and Applications ＆ State Key Laboratory of Elementoorganic Chemistry Collage of ChemistryNankai University Collaborative Innovation Centre of Chemical Science and Engineering Nankai University

For many years, encapsulating different atoms or molecules inside fullerenes is a very interesting and challenging task for chemists. Besides the curiosity of scientists, the unique properties and application potentials of these novel materials are also great motives for such studies. By now, efforts have been greatly devoted to encaging metallic clusters and some small molecules including H2O into fullerenes to form different endohedral fullerenes. These species also provided us a valuable model to understand how the nanoscale confinement influences the properties of the enclosed species. Using the method of laser ablation mass spectrometry with a FT ICR MS, we recently have observed some new and interesting endohedral fullerene ions. For example, mass spectrometric proofs of fullerenes encaging ionic bonds were observed for LuCl@C90 and LaCl@C90. DFT calculations were also performed for these species, and their interesting properties and the cage effects on the ionic bonds are also discussed.

关键词： endohedral fullerene laser ablation mass spectrometry ionic bonds ions

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Persistent currents of ultrarelativistic plasma-encased endofullerene molecules entrapping a H atom

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Communications in Theoretical Physics 2024年第6期76卷 148-164页

作者： Mustafa Kemal Bahar Department of Physics Faculty of ScienceSivas Cumhuriyet University58140SivasTurkey

In this work,for the first time in the relevant literature,the persistent currents(PC)and induced magnetic fields(IMF)of an endofullerene molecule entrapping a hydrogen atom,under spherical confinement,are *** endofullerene molecule is enclosed within a spherical region and embedded in a plasma *** plasma environment is depicted with the more general exponential cosine screened Coulomb potential,and its relevant effects are analyzed by considering plasma screening *** relevant model for endohedral confinement is the Woods-Saxon confinement potential,which is compatible with experimental *** effects of various forms of Cn are thoroughly elucidated via the analysis of the confinement depth,spherical shell thickness,the inner radius,and the smoothing *** find the bound states in the spherically confined endofullerene,the decoupling of the second-order Dirac equation for the large and small components of the radial atomic wave functions is *** Dirac equation with the interaction potential is solved numerically by using the Runge-Kutta-Fehlberg method via the decoupling *** influence of spin orientations on the PC and IMF is also *** effects of spherical confinement,plasma shielding,and the structural properties of the fullerene on the PC and IMF are thoroughly ***,under given physical conditions,the optimal ranges of these effects are determined.

关键词： quantum plasma endohedral fullerene persistent current ultrarelativistic interaction induced magnetic field

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Theoretical Studies on Structures and Properties of endohedral fullerenes Complexes: XH_n@C_(32)(X=F, O, N, C; n=1―4)

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Chemical Research in Chinese Universities 2008年第2期24卷 220-222页

作者： CHANG Ying-fei HONG Bo SUN Li-li TANG Shu-wei WANG Rong-shun Institute of Functional Material Chemistry Faculty of Chemistry Northeast Normal University Changchun 130024 P R. China

Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Current calculations reveal that these processes to encase them in fullerene are energetically unfavorable because of the small cavity size of C32. The red shift in the F-H stretching frequency indicates the potential existence of hydrogen bonding between the HF molecule and the carbon cage.

关键词： endohedral fullerene C32 Ab initio Stretching frequency Hydrogen bonding

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Surface geometry and magnetism of Eu@C_(60) monolayer on Ag(111)

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Science China(Physics,Mechanics & Astronomy) 2012年第9期55卷 1589-1593页

作者： ZHAO ZhiWei WANG Jing LIU Ying Department of Physics Hebei Normal Universityand Hebei Advanced Thin Film LaboratoryShijiazhuang 050016China National Key Laboratory for Materials Simulation and Design Beijing 100083China

The surface geometry, electronic structure, and magnetism of Eu@C60 monolayer absorbed on Ag(111) have been investigated within the framework of density functional theory. The Eu@C60 monolayer has been constructed on Ag(111) substrate by one of the hexagon faces of C60 downward and its mirror plane face parallel to Ag(111). The Eu@C60 monolayer induces a recon- struction of the Ag(111) substrate and the perpendicular distance between the Eu@C60 and Ag(111) surface is 2.06 A, being shorter than that between C60 and Ag(lll) surface by 0.05A. There is no chemical bond formed between the Eu@C60 and Ag(111), and only 0.55e transferred from Ag(111) to Eu@C60. A large magnetic moment about 6.80/μB per unit cell is found for Eu@C60/Ag(111) system.

关键词： endohedral fullerene two-dimensional C60 domain magnetic organic molecule

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Geometric and Electronic Properties of Metallofullerene Fe@C60

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Chinese Journal of Chemistry 2006年第9期24卷 1133-1136页

作者：唐春梅邓开明杨金龙汪信 Department of Applied Physics and Materials Chemistry Laboratory Nanjing University of Science and Technology Nanjing Jiangsu 210094 China Laboratory of Bond Selective Chemistry University of Science and Technology of China Hefei Anhui 230032 China

The generalized gradient approximation （GGA） based on density functional theory （DFT） was used to analyze the structural and electronic properties of Fe@C60 and C59Fe for comparison. Among the six possible optimized geometries of Fe@C60, the most favorable endohedral site of Fe atom is under the center of a hexagon ring, i.e., Fe@C60-6. The Energy gap （Eg） of Fe@C60-6 is smaller than those of C59Fe and C60, indicating the higher chemical reactivity. The magnetic moment of Fe atom in Fe@C60-6 is preserved to some extent though there is the hybridization between the ge atom and C atoms of the cage, in contrast to the completely quenched magnetic moment of the Fe atom in C59Fe.

关键词： Fe@C60 C59Fe C60 density functional theory endohedral fullerene

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Surface geometry and magnetism of Eu@C60 monolayer on Ag（111）

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Science China(Physics,Mechanics & Astronomy) 2012年第9期Mechanics & Astronomy) .卷 1589-1593页

作者： ZHAO ZhiWei 1,2,WANG Jing 1,2 & LIU Ying 1,2*1 Department of Physics,Hebei Normal University,and Hebei Advanced Thin Film Laboratory,Shijiazhuang 050016,China 2 National Key Laboratory for Materials Simulation and Design,Beijing 100083,China

The surface geometry,electronic structure,and magnetism of Eu@C 60 monolayer absorbed on Ag(111) have been investigated within the framework of density functional *** Eu@C 60 monolayer has been constructed on Ag(111) substrate by one of the hexagon faces of C 60 downward and its mirror plane face parallel to Ag(111).The Eu@C 60 monolayer induces a reconstruction of the Ag(111) substrate and the perpendicular distance between the Eu@C 60 and Ag(111) surface is 2.06,being shorter than that between C 60 and Ag(111) surface by *** is no chemical bond formed between the Eu@C 60 and Ag(111),and only 0.55e transferred from Ag(111) to Eu@C 60.A large magnetic moment about 6.80 B per unit cell is found for Eu@C 60 /Ag(111) system.

关键词： endohedral fullerene two-dimensional C 60 domain magnetic organic molecule

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