Structural and electronic properties of endohedral phosphorus fullerene P@C60: an off-centre displacement of P inside the cage
- 20 July 2001
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 99 (14) , 1199-1202
- https://doi.org/10.1080/00268970110048365
Abstract
Single P-doped endohedral P@C60 is investigated via semiempirical and first-principles calculations. Unlike the encased N atom, which is situated on the centre of the C60 cage and not covalently bound to the carbon atoms of the fullerene cage, static geometric optimization shows that the encased P atom occupies an off-centre position and is bound to the carbon atoms of the fullerene cage. The electronic ground state of the doped system is the spin quarter state, with spin density distribution significantly compressed by the cage.Keywords
This publication has 8 references indexed in Scilit:
- Squeezing of Nitrogen Atomic Orbitals in a Chemical TrapPhysical Review Letters, 2000
- Electron paramagnetic resonance study of atomic phosphorus encapsulated in [60]fullereneMolecular Physics, 1998
- Atomic nitrogen in C 60 :N@C 60Applied Physics A, 1998
- Noble Gas Endohedral Complexes of C60 BuckminsterfullereneThe Journal of Physical Chemistry A, 1997
- Stabilization of Atomic Nitrogen Inside C60Angewandte Chemie International Edition in English, 1997
- Observation of Atomlike Nitrogen in Nitrogen-Implanted SolidPhysical Review Letters, 1996
- Fullerenes with metals insideThe Journal of Physical Chemistry, 1991
- Lanthanum complexes of spheroidal carbon shellsJournal of the American Chemical Society, 1985