2026-04-30T01:17:26Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:k45dq-ebf35 2026-01-26T11:11:41Z openaire_data community-mcarchive

Cignarella, Chiara Bastonero, Lorenzo Monacelli, Lorenzo Marzari, Nicola Cignarella, Chiara Bastonero, Lorenzo Monacelli, Lorenzo Marzari, Nicola 2025-09-29 <p>Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening: CuC<sub>2</sub>, TaSe<sub>3</sub>, and AuSe<sub>2</sub>, to gain insight into the thermodynamic and anharmonic behaviors of nanowires that could be exfoliated from weakly-bonded three-dimensional materials. We analyze thermal stability, linear thermal expansion, and anharmonic heat capacity using the stochastic self-consistent harmonic approximation. Notably, our work unveils exotic features common among all the 1D wires: a colossal record negative thermal expansion and very large deviations from the Dulong-Petit law due to strong anharmonicity.</p> application/zip text/plain https://doi.org/10.24435/materialscloud:fj-20 oai:materialscloud.org:k45dq-ebf35 mcid:2025.149 eng Materials Cloud https://doi.org/10.48550/arXiv.2508.07971 https://doi.org/10.1021/acs.nanolett.5c04282 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:t7-14 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode one-dimensional materials SSCHA anharmonicity negative thermal expansion heat capacity density-functional-theory Extreme anharmonicity and thermal contraction of 1D wires info:eu-repo/semantics/other