Table 1 Topological analysis of the bond critical points along the Co–O bond in Li1−xCoO2

From: Real-space measurement of orbital electron populations for Li1-xCoO2

Parameters

LiCoO2

Li0.6CoO2

Li0.4CoO2

Li0.3CoO2

\(\rho\)

0.5982

0.4732

0.6817

0.6151

\({\nabla }^{2}\rho\)

10.49

15.79

13.43

15.43

\(\nabla \rho\)

\(4.111 \times {10}^{-6}\)

\(7.982\times {10}^{-6}\)

\(1.250\times {10}^{-6}\)

\(2.896\times {10}^{-6}\)

\(\left|{\lambda }_{1}\right|/{\lambda }_{3}\)

0.17212

0.0602

0.2868

0.0732

  1. \(\rho\), \(\nabla \rho\), and\(\,{\nabla }^{2}\rho\) denote the electron density, its gradient, and the Laplacian, respectively. The Hess eigenvectors are defined by the diagonalization of the symmetric matrix of the nine second derivatives of \(\rho\). \({\lambda }_{1}\) and \({\lambda }_{3}\) denote the Hess eigenvalues perpendicular and parallel to the bond path at the critical point, respectively.
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