{"corpus_id":205934456,"paper_sha":"489c3dfdb38b60cec8aead1d1d221ed75d7e5a3e","doi":"10.1039/c5cc01316j","arxiv_id":null,"pmid":25969847,"pmcid":null,"mag_id":2023048858,"dblp_id":null,"acl_id":null,"title":"Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface.","year":2015,"publication_date":"2015-05-26","venue":"Chemical Communications","journal":{"name":"Chemical communications","pages":"\n          9535-8\n        ","volume":"51 46"},"journal_issn":null,"journal_title":null,"publication_types":["JournalArticle"],"pubmed_pub_types":["Journal Article"],"s2_fields_of_study":["Medicine","Materials Science","Chemistry"],"reference_count":31,"citation_count":3,"influential_citation_count":0,"is_open_access":true,"arxiv_categories":null,"arxiv_license":null,"arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":5,"s2_open_access_pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2015/cc/c5cc01316j","s2_open_access_landing_url":"https://www.semanticscholar.org/paper/489c3dfdb38b60cec8aead1d1d221ed75d7e5a3e","s2_open_access_license":"CCBYNC","s2_open_access_status":"HYBRID","pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"Au18 is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO2(110) surface. Our BOMD simulation indicates that the Au18 cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO2(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.","claims":[{"public_id":"cl_5a00127ae05fefc53c404f3080afafe7","status":"active","text":"Au18 can undergo a transition from pyramidal to hollow-cage during soft landing onto a rutile TiO2(110) surface at ambient temperature.","confidence":0.98,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_5a00127ae05fefc53c404f3080afafe7"},{"public_id":"cl_c696ecacf7c59822975c7388e1581cbb","status":"active","text":"Born-Oppenheimer molecular dynamics confirms that the hollow-cage and pyramidal Au18 isomers are structurally stable at ambient temperature.","confidence":0.96,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_c696ecacf7c59822975c7388e1581cbb"},{"public_id":"cl_0c485a2bbd39b25a09d9c70ef33bc72a","status":"active","text":"Soft-landing conditions favor the hollow-cage structure over the pyramidal structure in realistic experiments.","confidence":0.9,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_0c485a2bbd39b25a09d9c70ef33bc72a"}],"concepts":[{"public_id":"co_042b5fe8ec2cd60c8ecadec78a11cf15","status":"active","name":"soft landing","description":"Deposition of a cluster onto a surface under gentle conditions that preserve or alter its 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conditions.","types":["property"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_09b13deb4a273b2be40349dd07ecb9d3"},{"public_id":"co_09f8c7490127841fd93b174e500a89ee","status":"active","name":"Au18","description":"An 18-atom gold cluster that exists in multiple structural isomers.","types":["cluster"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_09f8c7490127841fd93b174e500a89ee"},{"public_id":"co_0cf86ce0f3710e479705a750e1fa7bf9","status":"active","name":"ambient temperature","description":"Room-temperature conditions used for the stability and soft-landing simulations.","types":["condition"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_0cf86ce0f3710e479705a750e1fa7bf9"},{"public_id":"co_359d9fa2bbf929f71838790951bc8440","status":"active","name":"Born-Oppenheimer molecular dynamics","description":"An atomistic simulation method that evolves nuclei on a quantum-mechanical potential energy surface.","types":["simulation method"],"aliases":["BOMD"],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_359d9fa2bbf929f71838790951bc8440"},{"public_id":"co_95f3f04fa641c2f5770527d3b17a9180","status":"active","name":"realistic soft-landing experiments","description":"Experimental deposition scenarios intended to mimic gentle cluster landing on a 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