2003
DOI: 10.3390/i4060379
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Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 2. The Ionic Radii

Abstract: Abstract:The theoretical method of determination of absolute atomic size, discussed in Int.J. Mol. Sci. 2002, 3, 87-113, is exploited to calculate absolute radii of the ions whose

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Cited by 87 publications
(47 citation statements)
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“…In the framework of DFT, this can be accomplished by noting the relationship between atomic charge, effective atomic size and atomic polarizability 24,51,53,54,77 . For example, since the Hubbard parameter is directly related to the chemical hardness (Eq.…”
Section: Theory and Methodsmentioning
confidence: 99%
“…In the framework of DFT, this can be accomplished by noting the relationship between atomic charge, effective atomic size and atomic polarizability 24,51,53,54,77 . For example, since the Hubbard parameter is directly related to the chemical hardness (Eq.…”
Section: Theory and Methodsmentioning
confidence: 99%
“…Where: ρ = The sample density C p = The specific heat capacity [10] . For BaTiO 3 , the phase transformation from tetragonal to cubic structure occurs at 120~130°C [11] .…”
Section: Methodsmentioning
confidence: 99%
“…These ions prefer hard ligands but form weak complexes with them. However, the "soft" ions have greater affinity for "soft" sites and are more strongly bounded (Ghosh and Biswas, 2003;Liu et al, 2006;Puls and Bohn, 1988;Sparks, 1995). It should be noted that, at low pH values, Cr 6+ exists mainly as an oxyanion, which is adsorbed at positively charged sites.…”
Section: Batch Experimentsmentioning
confidence: 99%