arXiv subjects

Dominike Pacine

Publications and source records attributed to Dominike Pacine.

4 recordsLinked to original sources

arXiv2026

Self-assembly and Electronic Properties of Graphyne and Graphdiyne Molecular Wires on Metallic Surfaces

Molecular self-assembly on solid surfaces has been the subject of extensive research, motivated by both fundamental and technological interests. On the fundamental side, these studies seek to elucidate the mechanisms governing molecular self-assembly and the resulting surface structures. From an applied perspective, they provide a route toward controlling surface reactions and engineering molecular electronic devices. Here, based on first-principles density functional theory calculations, we present a comprehensive study of self-assembled molecular wires (MWs), composed of graphyne (GY(1D)) and graphdiyne (GYD(1D))-like structures, adsorbed on Au(111), Ag(111), and Al(111) surfaces. Our total-energy calculations reveal that non-aligned MW arrays are energetically preferred on all three metal substrates. The GY(1D) and GYD(1D) molecular wires interact with the metal surfaces through van der Waals (vdW) forces, while their molecular orbitals do not contribute to the formation of metallic interface states. Simulated X-ray photoelectron spectroscopy (XPS) spectra reveal that the C 1s spectral features of the molecular wires are largely preserved upon adsorption, while the absolute binding energies undergo a substantial downshift that is nearly independent of the metal substrate, indicating that metallic screening effects dominate the adsorption-induced core-level shifts. Electronic band-structure calculations further show that the semiconducting character of the molecular wires is retained, resulting in vdW metal-semiconductor heterostructures in which the semiconducting component consists of one-dimensional semiconducting channels. These findings demonstrate that self-assembled graphyne- and graphdiyne-based molecular wires on metal surfaces provide a promising platform for the realization of low-dimensional molecular electronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures

Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical heterobilayers constructed from two distinct XP3 monolayers (X = As, Ge, Sb, Bi, Sn, Al, Ga, and Pb) using first-principles density functional theory. The resulting Janus heterobilayers are energetically favorable and elastically stable, with electronic band gaps ranging from metallic and near-metallic to semiconducting regimes. Interlayer interactions induce significant band renormalization, including transitions between type I and type II alignment upon structural relaxation. To rationalize these effects, we establish a descriptor-based framework based on the metal metal interlayer distance, interfacial electron localization, and Bader charge redistribution. This combined analysis discriminates vdW-like, polar covalent, and ionic interaction regimes, with systematic trends governed by the average atomic number of the constituent elements. Optical absorption calculations indicate visible-to-near-infrared activity in selected systems, and band-edge alignment identifies promising candidates for selective redox processes. Overall, the proposed descriptor-based strategy provides a physically grounded route for identifying and engineering interfacial coupling in XP3 heterostructures and can be extended to other classes of two-dimensional material interfaces.

cond-mat.mtrl-sci↗

arXiv2025

First-principles study of metal-biphenylene interfaces: structural, electronic, and catalytic properties

We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111) surfaces of Ag, Au, Ni, Pd, Pt, Cu, Al, and the Cu$_3$Au alloy. Our results reveal how the interaction between biphenylene and the substrate governs its stability, degree of corrugation, electronic hybridization, and interfacial charge transfer. In particular, we observe a clear trend where weakly interacting metals preserve the intrinsic features of biphenylene, while more reactive substrates lead to significant structural and electronic modifications. We further evaluate the hydrogen evolution reaction (HER) activity of these systems, showing that certain metal supports, especially Pd, Pt, Ag, and Cu, can enhance the catalytic performance of biphenylene. Notably, Ag and Cu combine good catalytic activity with lower cost and chemical stability, offering a promising balance for practical applications. These findings provide insights into the design of biphenylene-metal interfaces, supporting their use in next-generation electronic and catalytic devices.

cond-mat.mtrl-sci↗

arXiv2024

Group-IV Pentaoctite: A New 2D Material Family

This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and ab initio molecular dynamics simulations, confirming that all proposed structures are dynamically and thermally stable. Mechanical analysis shows that PO-C monolayers exhibit exceptional rigidity, while the others demonstrate greater flexibility, making them suitable for applications in foldable materials. The electronic properties show semimetallic behavior for PO-C and metallic behavior for PO-Si, while PO-Ge and PO-Sn possess narrow band gaps, positioning them as promising candidates for semiconductor applications. Additionally, PO-C exhibits potential as an efficient catalyst for the hydrogen evolution reaction (HER), with strain engineering further enhancing its catalytic performance. These findings suggest a wide range of technological applications, from nanoelectronics and nanomechanics to metal-free catalysis in sustainable energy production.

cond-mat.mes-hall↗