Related papers: Interpreting X-ray absorption spectra of Vanadyl P…
Vanadyl phthalocyanine (VOPc) is a promising organic molecule for applications in quantum information because of its thermal stability, efficient processing, and potential as a spin qubit. The deposition of VOPc in different molecular…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
The evolution of titanyl-phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS, SPA-LEED and STM. In the (sub)monolayer regime various phases are observed that can be assigned to a 2D gas, a commensurate and a…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction…
We investigate the vibrational properties of Pt- and Pd-phthalocyanine (PtPc and PdPc) molecules on Ag(111) with high resolution electron energy loss spectroscopy (HREELS). In the monolayer regime, both molecules exhibit long range order.…
Well-ordered organic molecular layers on oxide surfaces are key for organic electronics. Using a combination of scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) we probe the structures of copper…
The operation of organic optoelectronic devices relies notably on the bulk properties of compound molecular species, but even more so on the influence of interfaces thereof. The identification and characterization of elemental processes in…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
We present a systematic investigation of molecule-metal interactions for transition-metal phthalocyanines (TMPc, with TM = Fe, Co, Ni, Cu) adsorbed on Ag(100). Scanning tunneling spectroscopy and density functional theory provide insight…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…
The adsorption of iron phthalocyanine (FePc) on the passivated H/Si(111) surface is explored from first principles. We find that the organic molecule is predominantly physisorbed with a distance to the surface of $2.6 \pm 0.1$ Angstrom, but…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
Among the potential spin qubit candidates, yttrium phthalocyanine double-decker (YPc$_2$) features a diamagnetic metal ion core that stabilizes the molecular structure, while its magnetic properties arise primarily from an unpaired electron…
Molecular spin systems are promising candidates for quantum information processing and nanoscale sensing, yet their characterization at room temperature remains challenging due to fast spin decoherence. In this work, we use $T_1$…
In order to investigate the orientational ordering of molecular dipoles and the associated electronic properties, we studied the adsorption of chlorogallium phthalocyanine molecules (GaClPc, Pc=C_32N_8H_16) on Cu(111) using the X-ray…
In this paper, we have done a comparative study of electronic and magnetic properties of iron phthalocyanine (FePc) and cobalt phthalocyanine (CoPc) molecules physisorbed on monolayer of MoS$_2$ and graphene by using density functional…
V 3$d$ charge and orbital states in V$_2$OPO$_4$ have been investigated by means of x-ray absorption spectroscopy (XAS). The electronic structure of V$_2$OPO$_4$ is very unique in that the charge transfer between V$^{2+}$ and V$^{3+}$ in…
Carbon nanoribbon or nanographene qubit arrays can facilitate quantum-to-quantum transduction between light, charge, and spin, making them an excellent testbed for fundamental science in quantum coherent systems and for the construction of…