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Structure of Small Nin (n≤8) Clusters
YAN Shiying, JIANG Hai
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2012, 29 (4): 611-619.  
Abstract296)      PDF (925KB)(1001)      
Density functional theory B3LYP are performed in study on structure of Nin,Nin+ and Nin-(n=2-8).DGDZVP all-electron basis sets and TZVP all-electron basis sets are employed. Equilibrium geometries, ionization potentials,electron affinities and binding energies are obtained.It shows that the ground state of Ni2,Ni3,Ni4,Ni5 and Ni6 cluster are 5-,7-,9-,11-,and 13-multiple state,respectively,which indicates spin polarization effect in Nin (n≤8 )clusters is important.That is,there are 4,6,8,10,and 12 parallel spin electrons iu Ni2,Ni3,Ni4,Ni5 and Ni6 cluster,respectively.Number of non-conjugated electrons in ground state cluster is the greatest.These electrons occupy different spacious orbitals so that energy of Nin (n≤8) cluster is minimized.It can be concluded that effect of parallel spin in Nin (n≤8) clusters is greater than effects of conjugated clusters,which is obviously related to electron d delocalization.This is spin polarization effect of Nin (n≤8) clusters,which is a result of the Hund' s rule.Moreover,we find that spin magnetic moments of Nin(n=6-8) are 8 μB,those of Nin+(n=6-8) are 9 μB and those of Nin-(n=4-10) are7 μB.
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Numerical Investigation of Premixed Combustion Within a Two-layer Porous Burner
ZHAO Ping-hui, ZHU Min-ming, ZHANG Gen-xuan, CHEN Yi-liang, JIANG Hai
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2006, 23 (6): 679-684.  
Abstract278)      PDF (342KB)(1045)      
CH4/Air premixed combustion within a two-layer porous medium burner is numerically simulated in a laminar combustion model.Heat exchanges with radiation in the solid and with convection between the gas and the solid are considered.A detailed reaction mechanism GRI 3.0 is used and a dispersion formula is added to the equations.The stabilization of the flame and the emission output are investigated.The results are compared with those of a one-layer burner.It is concluded that a two-layer burner has wider flux range in stabilizing the flame nearby the two-layer porous medium interface.
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