Polymeric Fused-Ring Type Iron Phthalocyanine Nanosheet and Its Derivative Ribbons and Tubes

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 Å 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.

Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study

“…For other properties like magnetism which have been studied considerably, we refer the reader to existing literatures. 29,[52][53][54][55][56][57][58]…”

Electronic and magnetic properties of one dimensional sandwich polymers: [(Ge5)TM]∞ (TM = Ti, V, Cr, Mn, Fe)

“…In our study, we apply the on-site Coulomb correlation energy correction U ¼ 4.0 eV with an exchange energy value of J ¼ 1.0 eV to the TM d orbitals, which has been tested and used in previous theoretical work. 32,35,36 The Vienna ab initio simulation package (VASP) is used for the calculations. 37 The kinetic energy cutoff is set at 500 eV.…”

Electron Delocalization in Single-Layer Phthalocyanine-Based Covalent Organic Frameworks: A First Principle Study

“…For other properties like magnetism which have been studied considerably, we refer the reader to existing literatures. 29,[52][53][54][55][56][57][58]…”