相关论文: Main-Group Metal Elements as Promising Active Cent…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Semiconductor nanocrystals (NCs) are the building blocks for the future opto-electronic devices, and other energy-harvesting applications. Although the energy demand has been increasing, energy sources are diminishing. Hydrogen, green…
The approximate location in the Zaanen-Sawatzky-Allen diagram of the phase-separated (Ga,Mn)As material, consisting of MnAs nanoclusters embedded in GaAs, is determined on the basis of configuration-interaction (CI) cluster-model analysis…
Luminescence of open-shell 3d metal complexes is often quenched due to ultrafast intersystem crossing (ISC) and cooling into a dark metal-centered excited state. We demonstrate successful activation of fluorescence from individual nickel…
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered. High-throughout approaches that enable a rapid screening…
We recently proposed a unified theoretical framework for superconductivity that broadens the applicability of Bardeen-Cooper-Schrieffer (BCS) theory to both conventional and unconventional superconductors. Within this framework,…
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore a Kramers unrestricted Coupled…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Tailoring of individual single-atom-thick layers in nanolaminated materials offers atomic-level control over material properties. Nonetheless, multielement alloying in individual atomic layers in nanolaminates is largely unexplored. Here,…
We report that metal-free phthalocyanine (H2Pc) molecules with a central cavity are able to incorporate Ag atoms from an Ag(110) surface thus creating silver-phthalocyanine (AgPc). The reaction was investigated by means of scanning…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of \emph{ab} \emph{initio} calculations to the single-band tight-binding approximation. In addition, the effect of edge…
The elements germanium (Ge, Z=32), arsenic (As, Z=33), and selenium (Se, Z=34) span the transition from charged-particle or explosive synthesis of the iron-group elements to neutron-capture synthesis of heavier elements. Among these three…
Graphene - transition metal phthalocyanine (G-MPc) hybrid systems constitute promising platforms for densely-packed single-molecule magnets (SMMs). Here, we selected iron(II) phthalocyanine (FePc) and investigated its interaction with…
We use XMM-Newton data of the merging cluster Abell 3667 to analyze its metallicity distribution. A detailed abundance map of the central 1.1x1.1 Mpc region indicates that metals are inhomogeneously distributed in the cluster showing a…
Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable…
The search for highly efficient and low-cost catalysts is one of the main driving forces in catalytic chemistry. Current strategies for the catalyst design focus on increasing the number and activity of local catalytic sites, such as the…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…
Low-valent Group 13 fragments can serve as neutral two-electron L-type metalloligands to transition-metal (TM) centers, enabling heterometallic M-TM platforms with bonding and reactivity patterns distinct from classical CO, phosphine, and…