{'fraction_non_alphanumeric': 0.029359430604982206, 'fraction_numerical': 0.021352313167259787, 'mean_word_length': 5.4655172413793105, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Theoretical Investigation of Relaxation Dynamics in Au38(SH)24 Thiolate-Protected Gold Nanoclusters

A subtle change in the electronic structure of thiolate-protected noble metal nanoparticles can result in distinctive energy relaxation dynamics. Corresponding investigations on different sizes and structures of thiolate-protected gold nanoclusters reveal their physical and chemical properties for further development of catalytic applications. In this work, we performed nonradiative relaxation dynamics simulations of the Au38(SH)24 nanocluster to describe electron-vibrational energy exchange. The core and higher excited states involving semiring motifs lying in the energy range of 0.00–2.01 eV are investigated using time-dependent density functional theory (TDDFT). The surface hopping method with decoherence correction combined with real-time TDDFT is used to assess the quantum dynamics. The Au23 core relaxations are found to occur in the range of 2.0–8.2 ps. The higher excited states that consist of core–semiring mixed or semiring states give ultrafast decay time constants in the range of 0.6–4.9 ps. Our...