Manipulation of quantum spin transport of TM (Mn, Fe, Co, and Ni) (II) phthalocyanines coupled to carbon nanotube leads applicable in spintronic devices

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules

“…Figure 2 illustrates the optimized structures and MESP for Pc and MnPc, while their electronic properties are summarized in Table 1. It was observed that in MnPc, the Mn-N bond length was determined to be 1.958 Å and the N-Mn-N angle was found to be 90 • , which is consistent with previous theoretical and experimental studies [15,20,21]. The calculated band gap (E g ) values indicate that both Pc and MnPc are semiconductors, with the presence of the Mn atom leading to a 34.5% reduction in the E g value of the Pc molecule.…”

“…The enumerated advantages have significantly propelled the utilization of phthalocyanines (Pcs) across diverse domains, including solar cells, semiconductors, catalysis, sensors, and tumor treatment [12,[14][15][16]. Notably, research indicates that the incorporation of transition elements into phthalocyanine structures enhances their suitability for a wide range of applications.…”

“…Notably, research indicates that the incorporation of transition elements into phthalocyanine structures enhances their suitability for a wide range of applications. For instance, the integration of MnPc and FePc into junctions between two single-walled carbon nanotubes results in superior magnetic spin moments compared to CoPc and NiPc, thereby enhancing their performance in spintronic devices [15]. Furthermore, investigations into the magnetic properties of transition metal phthalocyanine sheets (TM = Cr-Zn) reveal that only MnPc exhibits ferromagnetic behavior [17].…”