| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1339950 | Polyhedron | 2009 | 5 Pages |
Abstract
Hybrid DFT (HDFT) calculations were carried out for model clusters of paranitrophenyl nitronyl nitroxide (p-NPNN) whose geometrical structures were based on its β-phase crystal structure. The effective exchange integrals between the neighboring p-NPNN molecules were calculated for the qualitative understanding of the pressure-induced transition form ferro- to antiferro-magnetic state.
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi,