Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5384491 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠A first ab initio study of the manganese cluster with the 1.9 Ã
X-ray resolution. ⺠We examined all possible axial spin structures using B3LYP method of Mn(IV)4 and Mn(III)4 cases. ⺠We analyzed the energy spectra of spin states using Heisenberg 6 J model. ⺠Energy gaps are quite small, which is related to the labile character of the cluster.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Keita Kanda, Shusuke Yamanaka, Tohru Saito, Yasufumi Umena, Keisuke Kawakami, Jian-Ren Shen, Nobuo Kamiya, Mitsutaka Okumura, Haruki Nakamura, Kizashi Yamaguchi,