Density functional calculation of transition metal cluster energy surfaces

Abstract

A quantum field mechanics of an electron subsystem in 3D physical space as the topology of compact atomic clusters with spontaneously broken local canonical symmetry is used for investigation of different types of microdefects in the condensed state of transition metals. The theory is illustrated with results of calculation of small compact Fen clusters (n = 2,6,14).

Formation of silver nanoparticles on polypropylene microfibrous carriers

“…The parameters of the adiabatic exchange potential of contact interaction of atoms in the activated silver nanostructure were used for the fractal nanostructures. This potential differs from the interatomic potential of the activated compact metal nanocluster [13]. The interatomic interaction potential of the fractal silver (Ag*) nanosystems is more rigid: ρ 0 (Ag*) = 8.37 in comparison with that of the compact (Ag) nanoclusters: ρ 0 (Ag) = 4.26 [14], where ρ 0 = R e ω 0 (μ/2D e ) 1/2 is the measure of interaction rigidity [15,16].…”

“…This situation can arise for strong interaction of the surface atoms with the material of the main matrix. The parameter α was calculated from the bonding parameters of silver atoms obtained by the density functional method [13].…”

Computer simulation of Fe, Co, Ni atoms mobile quantum NEMS self-organization in a nanopore

“…Во втором случае описывается мобильность предельно дезинтегрированной НЭМС с автолокализацией 0.3 нм каждого атома, двигающихся в поле сил межатомных потенциалов контактных обменных β-связей. Эти два типа потенциалов ранее были рассчитаны методом нелокального функционала плотности [5].…”