The Conceptual Dilemma of the One‐Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites
Yazarlar (4)
Hyun-Joo Koo Kyung Hee University, Güney Kore
Prof. Dr. Emine Esra KASAPBAŞI Haliç Üniversitesi, Türkiye
Jerry L. Whitten Nc State University, Amerika Birleşik Devletleri
Myung-Hwan Whangbo Nc State University, Amerika Birleşik Devletleri
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | European Journal of Inorganic Chemistry (Q2) | ||
| Dergi ISSN | 1434-1948 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2019 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 07-05-2019 |
| Cilt / Sayı / Sayfa | 2019 / 21 / 2630–2634 | DOI | 10.1002/ejic.201900370 |
| Makale Linki | http://dx.doi.org/10.1002/ejic.201900370 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
|
||
| Özet |
| High‐spin Fe2+, Fe+ and Co2+ ions at linear two‐coordination sites exhibit uniaxial magnetism. In the one‐electron picture, the uniaxial magnetism of the Fe2+ ion is explained, while those of the Fe+ and Co2+ ions are not, if the d‐state split pattern is 1e < 2e < 1a. The opposite is true if the d‐state split pattern is 1a < 1e < 2e. We resolved this conceptual dilemma by evaluating the relative stabilities for the various L states of linear molecules (FeL2)0, (FeL2)–, and (CoL2)0 with L = C(SiH3)3 on the basis of first‐principles broken‐symmetry and configuration interaction calculations. In the first‐principles picture, the total energy of an electron configuration depends not only on the energy sequence of the occupied d‐states, as do the one‐electron picture, but also on the electron repulsion between occupied d‐states, which is neglected by the one‐electron picture. |
| Anahtar Kelimeler |
| Cobalt | Iron | Linear coordination | One-electron picture | Uniaxial magnetism |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 4 |