Russian Journal of Inorganic Chemistry, Tập 46British Library Lending Division with the cooperation of the Royal Society of Chemistry, 2001 |
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Fig . 3. Isoelectronic charge - density contour plots of corundum : in the plane of ( a ) Al and ( b ) O atoms , and ( c ) in the plane along the z axis involving Al and O , see Fig . 1 . Table 4. Energies of surface structures of corundum ...
Fig . 3. Isoelectronic charge - density contour plots of corundum : in the plane of ( a ) Al and ( b ) O atoms , and ( c ) in the plane along the z axis involving Al and O , see Fig . 1 . Table 4. Energies of surface structures of corundum ...
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... corundum and ( 2 ) the Al2O3 phase with a Rh2O3 ( II ) structure . Experimental data for corundum are taken from + [ 63 ] , ○ [ 62 ] , and × [ 61 ] . stability of the phase with respect to that of corundum is due to the increase in its ...
... corundum and ( 2 ) the Al2O3 phase with a Rh2O3 ( II ) structure . Experimental data for corundum are taken from + [ 63 ] , ○ [ 62 ] , and × [ 61 ] . stability of the phase with respect to that of corundum is due to the increase in its ...
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... corundum crystal structures . The influ- ence of thermal vibrations ( in the range 0-2200 K ) was taken into account according to the ab initio Debye scheme ; calculations were performed in the pressure range 0-70 GPa ( for α - Al2O3 ) ...
... corundum crystal structures . The influ- ence of thermal vibrations ( in the range 0-2200 K ) was taken into account according to the ab initio Debye scheme ; calculations were performed in the pressure range 0-70 GPa ( for α - Al2O3 ) ...
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Suppl | S-1 |
Vol 46 Suppl 1 | S-2 |
QuantumChemical Modeling of the Electronic Structure Chemical Bonding | S-15 |
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acid Acta anions anneal arsenic trichloride AsCl AsCl3 atoms band barium bismuth bonds calcium calculated carbohydrate cation CdAs2 CdP2 ceramics Chem chemical shift chiral chloride clusters composition compounds Condens configuration coordination correlation corundum crystal structure dimer effect electronic energy equilibrium experimental field films formation function hexafluorides high-purity arsenic hydroxyapatite impurities Inorg Inorganic Chemistry interactions ions Khim LaMnO3 lanthanum lattice layers lead(II Lett lewisite ligand manganese(IV manganites materials Melikhov melt metal complexes MnO2 molecular molecules Moscow nanocrystals neodymium Neorg nuclei octahedral orbitals orthorhombic oxide oxygen particles peritectic phase diagram Phys polymorphs precursors pressure properties reaction relativistic Russian Journal samples silicon SiO2 solid solutions Solid State Chem space group spectra stability studied substitution sulfide symmetry synthesis Table temperature tetragonal thermal tion transition ture unit cell unit cell parameters vacancies vapor X-ray ZnP2