First-principles investigation into structural and magnetic properties of binary graphite 3d-transition metal intercalated compounds (XC6; X = Cr, Mn, Fe)

被引：5

作者：

Singh, Ranber ^{[1
]}

Prakash, Satya ^{[2
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52056 Aachen, Germany

[2] Punjab Univ, Dept Phys, Chandigarh 160014, India

来源：

CARBON | 2010年 / 48卷 / 05期

关键词：

TOTAL-ENERGY CALCULATIONS; SUPERCONDUCTIVITY; LITHIUM;

D O I：

10.1016/j.carbon.2009.12.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigated structural optimization of stage-1 binary graphite 3d-transition metal intercalated compounds (XC6, X = Cr, Mn, Fe) using the spin-polarized density functional theory Total energy calculations show that CrC6 and FeC6 prefer rhombohedral (R-3m) crystalline structures, while MnC6 prefer hexagonal (P6(3)/mmc) crystalline structure The ground state structures of CrC6, MnC6 and FeC6 are metallic The magnetic moments of ground state structures of MnC6 and FeC6 are 101 and 170 mu(B) respectively, while that of CrC6 is nearly zero (C) 2009 Elsevier Ltd All rights reserved

引用

页码：1341 / 1344

页数：4

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