Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds  

作　　者：Victor G. Zavodinsky Olga A. Gorkusha Victor G. Zavodinsky;Olga A. Gorkusha(Institute for Material Science, Khabarovsk, Russia;Institute of Applied Mathematics, Khabarovsk, Russia)

机构地区：[1]Institute for Material Science, Khabarovsk, Russia [2]Institute of Applied Mathematics, Khabarovsk, Russia

出　　处：《Modeling and Numerical Simulation of Material Science》2016年第2期11-16,共6页材料科学建模与数值模拟（英文）

摘　　要：The Paulie’s principle is used for development of the orbital-free (OF) version of the density functional theory. On the example of the three-atomic clusters, Al₃, Si₃, and C₃, it is shown that the OF approach may lead to equilibrium configurations of atomic systems with both the metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found in good accordance with the known data. Results will be useful for developing of theoretical study of huge molecules and nanoparticles.The Paulie’s principle is used for development of the orbital-free (OF) version of the density functional theory. On the example of the three-atomic clusters, Al₃, Si₃, and C₃, it is shown that the OF approach may lead to equilibrium configurations of atomic systems with both the metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found in good accordance with the known data. Results will be useful for developing of theoretical study of huge molecules and nanoparticles.

关 键 词：Orbital-Free Density Functional Covalent Bonding Angular Bond Dependence 

分 类 号：O56[理学—原子与分子物理]