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[en] We present the results of a detailed study of the first accurate 3D ground state interaction potential energy surface (PES) of the Ne–Li2 system by quantum calculations using the coupled-cluster singles and doubles excitation approach with perturbative treatment of triple excitations [CCSD(T)]. The calculations were carried out for the frozen molecular equilibrium geometries and for an extensive range of the remaining two Jacobi coordinates, R and θ, for which a total of about 1976 points is generated for the surface. Mixed basis sets, aug-cc-pVTZ for the Ne atom and cc-pCVTZ for the Li atom, with an additional (3s3p2d2f1g) set of midbond functions are used. The ab initio points on the PES are fitted to a 96-parameter algebraic form with an average absolute error of 0.00000255% and a maximum error less than 0.00888%. The experimental results are compared with our ab initio potential surface calculations. Our PES gives more accurate results along with the experimental data.
[en] MICAtronics, based on the functional oxide/mica heterostructures, has recently attracted much attention due to its potential applications in transparent, flexible electronics and devices. However, the weak van der Waals interaction decreases the tolerable lattice mismatch and thus limits the species of function oxides that are able to be epitaxially grown on mica. We successfully fabricate relatively high-quality epitaxial anatase TiO 2 thin films on mica substrates. Structural analyses reveal that the carefully chosen growth temperature (650°C) and suitable crystalline phase (anatase phase) of TiO 2 are the key issues for this van der Waals epitaxy. Moreover, as a buffer layer, the TiO 2 layer successfully suppresses the decomposition of BiFeO 3 and the difficulty of epitaxial growth of BiFeO 3 is decreased. Therefore, relatively high-quality anatase TiO2 is proved to be an effective buffer layer for fabricating more functional oxides on mica. (paper)