Growth of Metal Phthalocyanine on Deactivated Semiconducting Surfaces Steered by Selective Orbital Coupling

Ordering of Zn-centered porphyrin and phthalocyanine on TiO2(011): STM studies

“…Based on our STM images, it is not possible to determine whether the effect is caused by specific differences in the interaction of upright standing molecules (ZnPc versus CuPc) and the underlaying wetting layer, or just different activation energies for various forms of ordering at given thermal annealing conditions. Finally, we would like to note that our findings are not in any conflict with the recent report on the growth and ordering of metal phthalocyanine on B-passivated Si(111) surfaces [25]. Although it was indicated in that work that the central metal atom may play a significant role, the mechanism involved in such an interaction was concerned with the specific p–d orbital coupling between the localized Si substrate p z states on the B-passivated Si(111) surface and the metal atom at the center of the flat laying phthalocyanine molecule.…”

“…The present work extends this study to Zn(II) phthalocyanines, not only to demonstrate the observations yet for the other system, but with the aim to find out whether the central metal atom plays any significant role in surface adsorption and ordering. Some indications that this could take place have been recently reported for B-passivated Si(111) substrates [25]. …”

Entropy-driven structural transition and kinetic trapping in formamidinium lead iodide perovskite

“…Assuming that the Pb and I atoms translate linearly between the cubic and hexagonal phases, we interpolate their atomic coordinates and generate 42 initial transition states in the reaction coordinate. For a given transition state, we performed constrained optimization (see the Supplementary Materials) ( 22 ) to obtain its relaxed configuration and energy. Figure 4A shows some of the intermediate structures.…”

Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy

“…1,2 Among the large variety of organic complexes, the family of phthalocyanines (Pcs) is one of the most frequently investigated p-conjugated organic materials, largely attributed to their high thermal and chemical stability, as well as the propensity to form well-ordered thin lms on various surfaces. [3][4][5][6][7][8] Consequently, a broad range of applications have been proposed for Pcs in the eld of molecule electronics, for example in lightemitting diodes, 9 eld effect transistors, 10 and photovoltaic cells. Regarding application, 11 however, a crucial issue still remains that the device's performance is critically dependent on the interactions between Pc molecules and metal electrodes/ substrates, since the physical and chemical properties of the adsorption complex on a certain substrate are governed by the corresponding interface interaction.…”

“…1a). 14,15 Previous studies have showed that the electric structure and magnetic property of CoPc can be exibly modulated when absorbed on various substrates, 5,13,[15][16][17] and the modulation mechanism mostly derives from interfacial orbital hybridization and charge transfer associated with the central Co 2+ ion and surface adatoms. For instance, CoPc (as well as other TMPcs) is regarded as a representative prototype for Kondo effect studies.…”