金属团簇电偶极性的第一性原理研究-理论物理专业论文.docxVIP

西南大学硕十学位论文 西南大学硕十学位论文 Abstract First—principles studies of the electric dipole properties of metal clusters Major：Theoretical Physics Advisor：Prof．Hong—kuan Yuan Author：Song Zhang Abst ract Increasing interests are focused on the nanomaterial，being their fundamental scientific values and potential applications．With the repaid development of numerical methods such as the density functional theory(DFT)，the physicochemical properties of these materials can be quantitatively described．and several unexpected novel phenomena锄弓predicted．Nanoclusters a舱the basic building units to assemble large functional material，and thus，understand of their fundamental characters are crucial to guide the following researches．The valuable investigations show that the properties of clusters are largely determined by their ground state structures，up to now,however, the structures call not be directly measured experimentally．Alternately,previous works indicated that the electric dipole moments(EDM)and polarizabilities(EDP)are sensitive on the geometrical structures of cluster,which would reflect the structure indirectly．Therefore，we studied the EDM and EDP of Bi and PbSn clustem，with the aim to interpret the recently experimental measuremem and to confirm the ground state structures of these clusters by comparison with the experimental and theoretical values． h∥一 1．The electric dipole properties ofBi．(n=2～24，40，80)clusters． The electric dipole moments and polarizabilities of small Bin clusters with n=2—24，40，and 80 are investigated by the first-principle within density functional theory(DFT)and the finite field method．It pays more attention to the mutual influence between cluster structures and electric dipole properties．The results show that the electric dipole moments emst in most of the Bi．clusters and present strong odd-even oscillation．Additionally,the electric dipole momem is closely related to the symmetry of structures，hiI曲·symmetry cluster configuration ofien leads to the”quenchi