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The Interaction between Eu Atom and C74(D3h)

Author: CaoJianFang
Tutor: HaoCe
School: Dalian University of Technology
Course: Physical and chemical
Keywords: Electron relativistic density functional method Eu @ C74 Molecular Dynamics Force field simulation Interaction Trajectory
CLC: O614.338
Type: Master's thesis
Year: 2010
Downloads: 12
Quote: 0
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Abstract


Fullerene metal inclusion complex has a unique structure , nature and broad application prospects into chemistry, physics and materials science research hotspots in more than a decade . The metal inclusion complexes of fullerenes Eu @ C74 theoretical calculations , focusing on the interaction between the fullerene C74 (D3h) metal europium atoms with . Firstly, with the all-electron relativistic density functional method to study the interaction of the Eu atom C74 carbon cage . C74 (D3h) on behalf of the District, to study the interaction of the the Eu atom carbon cage key points , the interaction potential energy surface . Optimize the structure of Eu @ C74 calculated vibrational spectra . The calculation results show that : about 1.2-1.6 A away from the geometric center of the lowest energy point there are three equivalent of Eu atoms in C74 cage . The Eu atom may under certain conditions the circular movement between the three lowest energy point , given the potential energy surface Eu atom in the trajectory of the carbon cage of C74 (D3h) . The Eu atom movement needs to overcome the barrier of 6.69 kcal-mol-1 . Then using molecular dynamics method to study the interaction of the Eu atom and C74 (D3h) carbon cage . L-J potential energy function , and create a force field . Mainly from the location of the lowest point of Eu @ C74 structure , the barrier height of the potential energy surface , aspects of the interaction curve of metal of atomic europium and carbon cage fitted , to get a more reasonable force field . The molecular dynamics method to study the movement of Eu atoms in the carbon cage , Eu atom trajectory . Compared to the research results with the available experimental data and results of ab initio calculations show good agreement , and verify the reasonableness and reliability of the parameters of our model .

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CLC: > Mathematical sciences and chemical > Chemistry > Inorganic Chemistry > Metal elements and their compounds > Section III group metal elements and their compounds > Lanthanides ( rare earth elements ) > Europium Eu
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