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The Interaction of Yb, La Atoms with C74(D3h) Cage

Author: HouXueMei
Tutor: HaoCe
School: Dalian University of Technology
Course: Physical and chemical
Keywords: Fully electronic density functional theory Interaction Yb @ C74 La @ C74 Minimum energy paths
CLC: O627
Type: Master's thesis
Year: 2010
Downloads: 15
Quote: 0
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Abstract


Metal fullerenes C60 and C70 empty cage with its inclusion does not have a unique structure , physical and chemical properties as well as in biology and materials science aspects of applications, has become an international study on the fullerene one of the hot topics . Known as fullerenes lost C74, pack into a metal atom , the whole becomes stable fullerene molecule inclusion . Yb @ C74 have been synthesized separated soot and La @ C74 was also detected . In this paper, metal fullerenes Yb @ C74 and La @ C74 theoretical studies carried out to study the metal atoms ytterbium , lanthanum and C74 (D3h) cage interactions. All- electron relativistic density functional theory (DFT) with the generalized gradient approximation (GGA) and the exchange-correlation potential (BLYP) method of Yb atoms C74 (D3h) cage interactions. Use of C74 (D3h) representative areas of Yb atoms and C74 fullerenes interactions for each key point to obtain the interaction potential energy surface . Optimize the structure of Yb @ C74 calculated its vibrational spectra . The results show that : Yb atoms in the C74 cage away from the geometric center of approximately 1.56A exist three lowest-energy equivalence point . Yb atoms under certain conditions, the lowest point in three energy between the circular motion , the potential energy surface gives the Yb atoms in C74 (D3h) cage trajectory. Yb atoms movement needs to overcome 10 kcal · mol-1 barrier around . Similarly all- electronic relativistic density functional theory (DFT) with the generalized gradient approximation (GGA) and the exchange-correlation potential method of La atoms C74 (D3h) cage interactions. Use of C74 (D3h) representative district , describing molecules in a stable point and transition state La atom positions and judgments may exist in the carbon cage stable point . Lanthanum obtained by calculating the surface potential changes in σh . La @ C74 optimize the structure of the vibration spectrum is calculated . The results show : La atoms in C74 cage away from the geometric center of approximately 1.54 A exists three lowest-energy equivalence point . La atoms under certain conditions, the lowest point in three energy between the circular movement , looking for three points between the three stable transition state , gives the La atoms in C74 (D3h) carbon cage minimum energy paths of motion .

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Elements in organic compounds
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