【摘 要】
：
用密度泛函理论(DFT)的B3LYP方法,在6-311G*水平上对AlPm和AlPm(m = 2～9)团簇的几何构型,电子结构和振动频率等性质进行了理论研究,给出了一种以Pm团簇作为设计AlPm类结构的母
【机 构】
：
西安交通大学材料科学与工程学院,山西师范大学化学与材料学院,西安交通大学材料科学与工程学院 陕西西安710049山西师范大学化学与材料学院,山西临汾041004,山西临汾041004,陕西西安7100
论文部分内容阅读
用密度泛函理论(DFT)的B3LYP方法,在6-311G*水平上对AlPm和AlPm(m = 2～9)团簇的几何构型,电子结构和振动频率等性质进行了理论研究,给出了一种以Pm团簇作为设计AlPm类结构的母体,考虑在不同位置上结合Al原子的结构,可以较快找到AlPm类团簇基态结构的方法. 通过对基态结构的第一离解能和能量二次差分讨论,得到m为奇数的AlPm团簇比m为偶数的稳定,对基态结构的HOMO-LUMO能隙和绝热电子亲合势的讨论表明,AlP3,AlP5和AlP7团簇结构较稳定.
The geometrical configurations, electronic structures and vibrational frequencies of AlPm and AlPm (m = 2 ~ 9) clusters have been studied theoretically at the B3LYP density functional theory (DFT) A Pm cluster was designed as the parent structure of the AlPm-like structure, and the AlGe cluster structure can be quickly found by considering the structure of the Al atoms in different positions. Through the first dissociation energy of the ground state structure and The energy of the second-order differential discussion shows that the AlPm clusters with an odd number m are more stable than the m-m clusters. A discussion of the HOMO-LUMO bandgap and adiabatic electron affinities of the ground-state structures shows that the AlP3, AlP5 and AlP7 cluster structures are stable .
其他文献
In the light of φ-mapping method and topological current theory, the contribution of disclination lines to free energy density of liquid crystals is studied in
The paper reported a novel and efficient aerobic oxidative coupling reaction of 2-naphthol derivatives catalyzed by CuCu (I or II)N-alkylimidazole complexes in
We introduce a purely anharmonic lattice model with specific double-well on-site potential, which admits traveling compacton-like solitary wave solutions by the
Weight-loss trials and potentiodynamic polarization curves have been used to study the inhibitive properties of alkylpolyglucoside (APG) towards the 907 steel i
We present a scheme for preparing remotely a three-particle pure entangled state via entanglement swapping,and then we directly generalize it to the multipartic
A new open-framework zincophosphite, Zn2(HPO3)3(H2DACH 1, was hydrothermally synthesized in the presence of 1,2-diaminocyclohexane (DACH) as structure-directing
Ribavirin has been used in urgency to treat SARS patients recently.In order to study its antiviral mechanism by photolabeling approach, we have synthesized and
The crystal and molecular structures of 1-(N-dichlorophosphoryl-N-cyclohexyl) amino-1-dichlorophosphinyl-chloromethane have been determined by X-ray diffraction
The title compound, [Cu(4,4'-bpy)(H2O)4](C4H2O4)(H2O)4 1, has been synthesized by the reaction of Cu(NO3)2·(3H2O with 4,4'-bipyridine and fumaric acid, and str
A novel interface roughness due to the perturbation of the periodic interface structure is studied theoretically for a lateral superlattice realized by an inter