[2D05-11] Surface Science (SS1) Physical Property

10:45 AM - 11:00 AM JST(1:45 AM - 2:00 AM UTC)

[2D06] Accurate description of long-range interaction and anharmonic effect in crystalline polyethylene and its adsorption on Cu(100)

*Samuel Eka Putra Payong Masan¹, Dung Ngoc Dinh¹, Harry Handoko Halim¹, Yuji Hamamoto^1,4, Ikutaro Hamada¹, Yoshitada Morikawa^1,2,3 (1. Department of Precision Engineering, Graduate School of Engineering, The University of Osaka (Japan), 2. Innovative Catalysis Science Division, Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), The University of Osaka (Japan), 3. Research Center for Precision Engineering, Graduate School of Engineering,The University of Osaka (Japan), 4. Department of Communication Engineering, Okayama Prefectural University (Japan))

Polymer adsorption on metal surfaces requires an accurate description of long-range interactions and finite-temperature vibrational effects. While conventional density functional theory often lacks sufficient accuracy for weak intermolecular interactions, higher-level methods such as the random phase approximation (RPA) are computationally too expensive for large systems. In this work, we combine RPA, the stochastic self-consistent harmonic approximation (SSCHA), and NequIP-based neural-network potentials to enable efficient finite-temperature simulations with near-RPA accuracy. The framework has been validated for crystalline polyethylene by accurately reproducing experimental structural, thermal, and vibrational properties. We then apply it to polyethylene adsorption on Cu(100). In this presentation, we discuss the adsorption structure, adsorption energy, and vibrational properties of polyethylene on Cu(100).

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