Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study

被引：7

作者：

Tada, Kohei ^{[1
]}

Kawakami, Takashi ^{[2
,3
]}

Kitagawa, Yasutaka ^{[4
]}

Okumura, Mitsutaka ^{[2
,5
]}

Yamaguchi, Kizashi ^{[2
,3
,6
,7
]}

Tanaka, Shingo ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Inst Electrochem Energy, 1-8-31 Midorigaoka, Ikeda, Osaka 5638577, Japan

[2] Osaka Univ, Grad Sch Sci, Dept Chem, Toyonaka, Osaka 5600043, Japan

[3] Riken Ctr Computat Sci, Kobe, Hyogo 6500047, Japan

[4] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[5] Kyoto Univ, ESICB, Kyoto 6158245, Japan

[6] Osaka Univ, Inst Sci & Ind Res, Ibaraki, Osaka 5670047, Japan

[7] Osaka Univ, NanoSci Design Ctr, Toyonaka, Osaka 5608531, Japan

来源：

CHEMISTRY LETTERS | 2020年 / 49卷 / 02期

关键词：

Spin contamination error; Approximate spin projection; DFT/plane-wave; DENSITY-FUNCTIONAL CALCULATIONS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; BROKEN-SYMMETRY; COUPLING-CONSTANTS; MAGNETIC EXCHANGE; METAL-COMPLEXES; TRANSITION; DIRADICALS; DYNAMICS;

D O I：

10.1246/cl.190806

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The effect of periodic structure on the effective exchange integral (J(ab)) was investigated using density functional theory calculations with plane-wave basis and approximate spin projection scheme (AP-DFT/plane-wave), for through-space (H-H) and through-bond (H-He-H) interaction systems. The calculation was validated by comparing single-molecule results for H-H and H-He-H with the full configuration interaction method. The estimated J(ab) suggests that periodic structures decrease J(ab); the effective bond order increases and low-spin states are stabilized owing to the band structure. The spin contamination error is higher for periodic assemblies.

引用

页码：137 / 140

页数：4

共 45 条

[1]

[Anonymous], 1990, Self-Consistent Field: Theory and Applications

[2] Density functional calculations of magnetic exchange interactions in polynuclear transition metal complexes [J].