First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

doi:10.1088/1674-1056/23/1/018103

Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 18103-018103.doi: 10.1088/1674-1056/23/1/018103

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

王洪博, 苏燕, 陈刚

Department of Physics, University of Jinan, Jinan 250022, China

收稿日期:2013-05-08 修回日期:2013-05-20 出版日期:2013-11-12 发布日期:2013-11-12
基金资助:
Project supported by the Research Fund of Taishan Scholar, China (Grant No. TSHW20101004), the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010AM027), and the National Natural Science Foundation of China (Grant No. 11074100).

First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

Wang Hong-Bo (王洪博), Su Yan (苏燕), Chen Gang (陈刚)

Department of Physics, University of Jinan, Jinan 250022, China

Received:2013-05-08 Revised:2013-05-20 Online:2013-11-12 Published:2013-11-12
Contact: Su Yan E-mail:ss_suy@ujn.edu.cn
Supported by:
Project supported by the Research Fund of Taishan Scholar, China (Grant No. TSHW20101004), the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010AM027), and the National Natural Science Foundation of China (Grant No. 11074100).

摘要/Abstract

摘要： Successful synthesis of single iron–phthalocyanie (FePc) framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects from chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non-metal atom adsorption, the magnetic moment could be changed from 2 μ_B to 0, 1, 2, and 3 μ_B per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.

关键词: first-principles calculation, novel two-dimensional nanostructure, functional group decoration

Abstract: Successful synthesis of single iron–phthalocyanie (FePc) framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects from chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non-metal atom adsorption, the magnetic moment could be changed from 2 μ_B to 0, 1, 2, and 3 μ_B per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.

Key words: first-principles calculation, novel two-dimensional nanostructure, functional group decoration

中图分类号: (Graphene)

81.05.ue

81.05.Rm (Porous materials; granular materials) 81.05.Zx (New materials: theory, design, and fabrication)

王洪博, 苏燕, 陈刚. First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet[J]. Chin. Phys. B, 2014, 23(1): 18103-018103.

Wang Hong-Bo (王洪博), Su Yan (苏燕), Chen Gang (陈刚). First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet[J]. Chin. Phys. B, 2014, 23(1): 18103-018103.

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First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

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