Concepedia

Mixed dysprosium-lanthanide nitride clusterfullerenes DyM<sub>2</sub>N@C<sub>80</sub>-<i>I</i><sub>h</sub>and Dy<sub>2</sub>MN@C<sub>80</sub>-<i>I</i><sub>h</sub>(M = Gd, Er, Tm, and Lu): synthesis, molecular structure, and quantum motion of the endohedral nitrogen atom

C. Schlesier, Fupin Liu, Vasilii Dubrovin, Lukas Spree, B. Büchner, Stanislav M. Avdoshenko, Alexey A. Popov

Nanoscale · 2019 · 26 citations · 88 references

DOIFull text

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Concepts

Abstract

. The quantum nature of molecular vibrations becomes especially apparent when the size of the inversion barrier is comparable to the energy of the lowest vibrational levels.

References

88

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

R. D. Shannon · Acta Crystallographica Section A · 1976 · 64.8K citations

, , +17

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17

<i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

Jürgen Häfner · Journal of Computational Chemistry · 2008 · 4.9K citations

, , +17