arXiv subjects

Károly Németh

Publications and source records attributed to Károly Németh.

3 recordsLinked to original sources

arXiv2026

Highly Efficient Functionalization of hBN with Lithium Oxalate: A Multifunctional Platform for Composites, Ion Transport, and Spin Labeling

Multifunctional solid-state materials are crucial for enabling safer and simpler lithium battery architectures. Here we report a scalable, solvent-free mechanochemical strategy to overcome the chemical inertness of hexagonal boron nitride and produce Li$_2$(BN)$_6$C$_2$O$_4$ (LBNCO), a lithium-rich boron nitride nanostructure. High-energy milling simultaneously exfoliates hBN and induces robust covalent oxalate functionalization, yielding a nanocrystalline lamellar compound with intrinsically incorporated lithium. LBNCO exhibits Li$^+$ ionic conductivity, electronic insulation, and thermal stability exceeding $350~^{\circ}$C. Additional mechanochemical processing enables further lithium enrichment without compromising chemical stability, allowing tunable ionic conductivity. By integrating ion transport, mechanical robustness, and thermal stability within a single material, LBNCO establishes a new platform for solid-state lithium batteries and related technologies.

cond-mat.mtrl-sci↗

arXiv2012

Anomalous Workfunction Anisotropy in Ternary Acetylides

Anomalous anisotropy of workfunction values in ternary alkali metal transition metal acetylides is reported. Workfunction values of some characteristic surfaces in these emerging semiconducting materials may differ by more than $\approx$ 2 eV as predicted by Density Functional Theory calculations. This large anisotropy is a consequence of the relative orientation of rod-like [MC$_{2}$]$_{\infty}$ negatively charged polymeric subunits and the surfaces, with M being a transition metal or metalloid element and C$_{2}$ refers to the acetylide ion C$_{2}^{2-}$, with the rods embedded into an alkali cation matrix. It is shown that the conversion of the seasoned Cs$_{2}$Te photo-emissive material to ternary acetylide Cs$_{2}$TeC$_{2}$ results in substantial reduction of its $\approx$ 3 eV workfunction down to 1.71-2.44 eV on the Cs$_{2}$TeC$_{2}$(010) surface while its high quantum yield is preserved. Similar low workfunction values are predicted for other ternary acetylides as well, allowing for a broad range of applications from improved electron- and light-sources to solar cells, field emission displays, detectors and scanners.

cond-mat.mtrl-sci↗

arXiv2004

A New View on Geometry Optimization: the Quasi-Independent Curvilinear Coordinate Approximation

This article presents a new and efficient alternative to well established algorithms for molecular geometry optimization. The new approach exploits the approximate decoupling of molecular energetics in a curvilinear internal coordinate system, allowing separation of the 3N-dimensional optimization problem into an O(N) set of quasi-independent one-dimensional problems. Each uncoupled optimization is developed by a weighted least squares fit of energy gradients in the internal coordinate system followed by extrapolation. In construction of the weights, only an implicit dependence on topologically connected internal coordinates is present. This new approach is competitive with the best internal coordinate geometry optimization algorithms in the literature and works well for large biological problems with complicated hydrogen bond networks and ligand binding motifs.

cond-mat.mtrl-sci↗