The Conceptual Dilemma of the One‐Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites

Koo, Hyun-Joo; KASAPBAŞI, EMİNE ESRA; Whitten, Jerry L.; Whangbo, Myung-Hwan

doi:10.1002/ejic.201900370

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 Kurum Bilgileri Sanat ve Tasarım Fakültesi Gastronomi ve Mutfak Sanatları Bölümü - Özgeçmiş Sayfası İletişim Bilgileri: Haliç Üniversitesi, Türkiye
Jerry L. Whitten Nc State University, Amerika Birleşik Devletleri
Myung-Hwan Whangbo Nc State University, Amerika Birleşik Devletleri

Devamını Göster

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

Uniaxial magnetism | Linear coordination | One-electron picture | Iron | Cobalt

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı	European Journal of Inorganic Chemistry
Dergi ISSN	1434-1948 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q2
Makale Dili	İngilizce
Basım Tarihi	05-2019
Cilt No	2019
Sayı	21
Sayfalar	2630 / 2634
DOI Numarası	10.1002/ejic.201900370
Makale Linki	http://dx.doi.org/10.1002/ejic.201900370

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	3
SCOPUS	3
Google Scholar	4

The Conceptual Dilemma of the One‐Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites

Dergi Adı	EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Yayıncı	Wiley-VCH Verlag
Açık Erişim	Hayır
ISSN	1434-1948
E-ISSN	1099-0682
CiteScore	3,9
SJR	0,459
SNIP	0,533

Akademisyenler > Emine Esra KASAPBAŞI > Yayın Detayı

The Conceptual Dilemma of the One‐Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites

Paylaş