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Small clusters of rare earth alloy R_mLa_n (R = Cu, Ag, Au; m, n = 1,2) theoretical study of the potential energy function and stability

Author: SunJiBo
Tutor: LiuFengLi
School: Heilongjiang University
Course: Optics
Keywords: RLa(R=Cu,Ag,Au) potential energy function energy gap molecular orbital density of state
CLC: O561
Type: Master's thesis
Year: 2011
Downloads: 22
Quote: 0
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Abstract


As one of Chinese strategic and emerging industries, the new materials industry represented by rare earth, has been to the blue ocean to get more attention from market . In the energy-saving environmental protection, new energy, new energy vehicles three major areas, rare earth materials have an unparalleled advantage in the role.Therefore, the designation and preparation of new materials with rare earth elements are important.All theoretical computations are performed using the Gaussian03W program package. The stable structures of RLa（R=Cu,Ag,Au） and R2La（R=Cu,Ag,Au） were optimized by using density functional theory（B3LYP）. The potential functions for RLa （R=Cu,Ag,Au） are constructed by fitting the energy curves to Murrell-Sorbie function, the force constants and the spectral date are derived. The ground state of R2La（R= Cu,Ag,Au） molecule has bending structure with C2v symmetry and is in the 2A1 state, The potential energy function of R2La（R=Cu,Ag,Au） is driven by many-body expansion theory. The potential energy functions describe correctly the configuration and the dissociation energy of the ground-state molecule.The stable structures of R2La2（R=Cu,Ag,Au） were optimized by using second–order M?ller-Plesset perturbation theory （MP2）. The ground state of R2La2 （R= Cu, Ag,Au） molecule has the butterfly structure with C2v（1A1）symmetry. The binding energy of containing gold cluster is the biggest, which means that it is the most stable,while the binding energy of containing silver cluster is the smallest, which means that it is the most unstable.The dissociation channel, energy gap, molecular orbit and density of state are also calculated.

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