Ab initiomolecular dynamics in an all-electron mixed-basis approach: application to atomic insertions to C60
- 1 July 1999
- journal article
- Published by IOP Publishing in Modelling and Simulation in Materials Science and Engineering
- Vol. 7 (4) , 621-630
- https://doi.org/10.1088/0965-0393/7/4/310
Abstract
Among many ab initio methods, the all-electron mixed-basis approach using numerical atomic orbitals confined inside non-overlapping spheres as well as plane waves has an advantage in the application to molecular-dynamics simulations of systems composed of second-row and transition-metal elements. As an example, we apply this new approach to atomic insertions through a six-membered ring of C60. We show that a krypton atom can be more easily inserted into a C60 cage than a potassium or copper atom.Keywords
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