• Journal of the Korean Electrochemical Society
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• v.16 no.3
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• pp.169-176
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• 2013

Solid state lithium oxide compounds of layered structure, which has high stability of structure, are mainly used as the cathode materials in lithium-ion batteries (LIBs). Recently, the investigation of Solid Electrolyte Interphase (SEI) between active materials and electrolyte has been focusing to improve the performance of lithium-ion batteries. For the investigation of the SEI, the study of surface properties of cathode materials and anode materials is also required in advance. $LiNiO_2$ and $LiCoO_2$ are very similar layered structure of cathode active materials and representative solid state lithium oxide compounds in LIBs. Various experimental and theoretical studies have been doing for $LiCoO_2$. The theoretical investigation of $LiNiO_2$ is not sufficient, however, even if experimental studies of $LiNiO_2$ are enough. In this study, the surface energies of nine facets of $LiNiO_2$ crystal facets were calculated by Density Functional Theory. In XRD data of $LiNiO_2$, (003), (104), (101), et al. facets are main surfaces in order. However, the results of calculation are different with XRD data. Thus, both (104) and (101) facets, which are energetically stable and measured in XRD, are mainly exposed in the surface of $LiNiO_2$ and it is expected that intercalation and de-intercalation of Li-ion will be affected by them.

• Bulletin of the Korean Chemical Society
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• v.20 no.12
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• pp.1399-1408
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• 1999

Geometrical structures for the dimerization of (NO)₂ from (NO + NO) have been calculated using ab initio Har-tree-Fock (SCF), second-order Møller-Plesset perturbation (MP2), and coupled cluster with the single, double, and triple substitution [CCSD(T)] methods with a triple zeta plus polarization (TZP) basis set including diffuse Rydberg basis functions. The structure of (NO)₂ can be described by two interactions (N…N, N…O). One is the ONNO structure with an (N…N) interaction. In this structure, acyclic cis-ONNO with $C_{2v}$-symmetry, acyclic trans-ONNO with $C_{2h}$, and cyclic ONNO with trapezoidal structure ($C_{2v}$) are optimized at the MP2 level. The other structure is the ONON structure with an (N…O) interaction. In the structure, acyclic cis-ONON with Cs$^{-symmetry}$ and cyclic ONON of the rectangular ($C_{2h}$), square $(D_{2h})$, rhombic $(D_{2h})$, and parallelogramic $(D_{2h})$ geometries are also optimized. It is found that acyclic cis-ONNO (¹A₁) is the most stable structure and cyclic ONNO (³A₁) is the least stable. Acyclic trans-ONNO (³A₁) with an (N…N) interaction, acyclic trans-ONON and bicyclic ONON $(C_{2v})$ with (N…O) interaction, and acyclic cis- and trans-NOON with an (O…O) interaction can not be optimized at the MP2 level. Particularly, acyclic trans-ONNO with $C_{2h}$-symmetry can not be optimized at the CCSD(T) level. Meanwhile, acyclic NNOO (¹A₁, $C_s)$ and trianglic NNOO (¹A₁,$C_{2v})$ formed by the (O…N) interaction between O₂ and N₂ are optimized at the MP2 level. The binding energies and the relative energy gaps among the isomers are found to be relatively small./sec. Spiral CT scans during the arterial phase were obtained 35 seconds after the injection of contrast medium. CT findings of 78 lesions less than 4cm in diameter were correlated with angiographic findings. Results : The attenuation of lesions was high(n = 69), iso(n = 5), and low(n = 4) compared with liver parenchyma during the arterial phase of spiral CT. In lesions with high-, iso-, and low-attenuation during the arterial phase of spiral CT, hypervascularity on angiograms was found in 63 of 69(91.3%), three of five(60%), and three of four lesions(75%), respectively. Six lesions with high-attenuation on the arterial phase of spiral CT were not seen on angiography. Two iso-attenuated and one low-attenuated lesion were hypovascular on angiograms. Conclusion : The results of this study suggest that with some exceptions there was good correlation between the arterial phase of spiral CT and angiography.