Open AccessStabilizing the silicon fullerene Si24 by La and Gd encapsulation
Author(s) -
Xiaoqiu Wang,
Baolin Wang
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.6259
Subject(s) - fullerene , magnetic moment , materials science , silicon , gadolinium , density functional theory , lanthanum , spin magnetic moment , condensed matter physics , nuclear magnetic resonance , magnetization , computational chemistry , magnetic field , physics , chemistry , optoelectronics , nuclear physics , quantum mechanics , metallurgy
Using gradient-corrected spinpolarized density-functional theory (DFT) for electronic structure calculationswe study the fullerene of silicon Si24 with Th and D2d symmetries in the neutral state stabilized by lanthanum and gadolinium encapsulation. The electronic and magnetic properties of La@Si24 and Gd@Si24 are calculated using spin unrestricted DFT. The higher spin magnetic moment is achieved for Gd@Si24 and the magnetic moment of La@Si24 is completely quenched. These results could possibly lead to new phases and derivatives of silicon.