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author:

Li, Long-Hua (Li, Long-Hua.) [1] | Li, Jun-Qian (Li, Jun-Qian.) [2] | Wu, Li-Ming (Wu, Li-Ming.) [3]

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EI Scopus

Abstract:

On the basis of density functional theory calculations, we study the electronic and magnetic properties of an iron phthalocyanine (FePc) nanosheet (FePcNST) and its derivatives, nanoribbons (FePcNRs) and nanotubes (FePcNTs). The GGA+U+SOC calculations reveal that the interesting in-plane magnetic anisotropy comes from unquenched in-plane orbital moments for FePcNST. The calculations indicate that the most stable antiferromagnetic (AFM) ordering for FePcNRs is G-type AFM, which is independent of the ribbon width. In addition, FePcNTs with radii larger than 10 A are thermodynamically and thermally stable and can be rolled up from the FePcNST with only several millielectronvolts energy cost. Interestingly, the most stable AFM types of FePcNTs highly depend on the number of Fe ions (odd or even) on the circumference. These results may shed useful light on further experimental and theoretical studies on the organometallic nanosheet and its one-dimensional derivatives. © 2012 American Chemical Society.

Keyword:

Antiferromagnetism Density functional theory Magnetic anisotropy Nanosheets Organometallics

Community:

  • [ 1 ] [Li, Long-Hua]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
  • [ 2 ] [Li, Jun-Qian]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 3 ] [Wu, Li-Ming]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

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Source :

Journal of Physical Chemistry C

ISSN: 1932-7447

Year: 2012

Issue: 16

Volume: 116

Page: 9235-9242

4 . 8 1 4

JCR@2012

3 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 18

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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