Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Qing Miao"'
Autor:
Qing-Miao Hu, Bothina Hamad
Publikováno v:
physica status solidi (b). 248:2893-2898
Density functional theory (DFT) calculations were performed by using FP-LAPW method to investigate the effect of defects on the electronic and magnetic structure of Fe2MnSi Heusler alloy. The formation energies were calculated for antisite, swap, and
Publikováno v:
European Journal of Inorganic Chemistry. 2008:1205-1209
A density functional theory investigation on half-sandwich-type C3v [Ta3O3]A (A = Li, Na, K) and full-sandwich-type D3h [Ta3O3]B[Ta3O3] (B = Ca, Sr, Ba) complexes containing Ta3O3– δ and π double aromatic ligands was performed. The Ta3O3– units
Publikováno v:
European Journal of Inorganic Chemistry. 2006:2567-2571
A density functional theory investigation is presented in this work on a new class of triple-decker complexes (CnHn)M(B6X)M(CnHn) (M = Fe, Ru, Mn, Re; X = B, C, N; n = 5, 6) containing almost perfect planar hexacoordinate carbon atoms and other plana
Publikováno v:
European Journal of Inorganic Chemistry. 2004:2232-2234
Pentacoordinate planar nonmetals (PPNs) centered in perfect pentagonal hydrocopper complexes Cu5H5X (X = B, C, N, O), as determined by density functional theory methods, are presented in this communication. The results obtained in this work complete
Publikováno v:
ChemInform. 39
A density functional theory investigation on half-sandwich-type C3v [Ta3O3]A (A = Li, Na, K) and full-sandwich-type D3h [Ta3O3]B[Ta3O3] (B = Ca, Sr, Ba) complexes containing Ta3O3– δ and π double aromatic ligands was performed. The Ta3O3– units
Autor:
Chang-Qing Miao, Si-Dian Li
Publikováno v:
ChemInform. 36
A density functional theory investigation has been presented in this work on M(5)H(5)X hydrometal pentagons (M = Ag, Au, Pd, P) with D(5)(h) planar pentacoordinate nonmetal centers (X = Si, Ge, P, S). The introduction of the nonmetal centers X introd
Publikováno v:
ChemInform. 35
Ab initio theoretical evidence of hexacoordinate planar main group atoms centered in hexagonal hydrocopper complexes Cu(6)H(6)X (X = Si, P, As) is presented at the density functional theory level in this work. The results obtained extend the bonding