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cond-mat.mtrl-sci2026
Self-assembly and Electronic Properties of Graphyne and Graphdiyne Molecular Wires on Metallic Surfaces
Victor M. S. da Conceição, Dominike Pacine, Juliana M. Morbec +1
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 stud…
cond-mat.mtrl-sci2026
Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures
Erika N. Lima, Teldo A. S. Pereira, Elisangela S. Barboza +2
Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectroni…
cond-mat.mtrl-sci2025
First-principles study of metal-biphenylene interfaces: structural, electronic, and catalytic properties
Maicon P. Lebre, Dominike Pacine, Erika N. Lima +2
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various meta…