{"data":{"id":"10.6084/m9.figshare.c.2185384","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2185384","prefix":"10.6084","suffix":"m9.figshare.c.2185384","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Li, Cheng-Gang","nameType":"Personal","givenName":"Cheng-Gang","familyName":"Li","affiliation":[],"nameIdentifiers":[]},{"name":"Sun, Hai-Jie","nameType":"Personal","givenName":"Hai-Jie","familyName":"Sun","affiliation":[],"nameIdentifiers":[]},{"name":"Bao-Zeng Ren","affiliation":[],"nameIdentifiers":[]},{"name":"Tang, Ya-Nan","nameType":"Personal","givenName":"Ya-Nan","familyName":"Tang","affiliation":[],"nameIdentifiers":[]},{"name":"Ju, Meng","nameType":"Personal","givenName":"Meng","familyName":"Ju","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Systematic theoretical investigation of structure and electronic properties of pure copper and lithium doped copper clusters"}],"publisher":"Figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Medicine"},{"subject":"Evolutionary Biology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2016-02-06","dateType":"Created"},{"date":"2016-04-27","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"The pure copper and lithium-doped copper clusters are studied using the unbiased CALYPSO structure searching method and density function theory to understand the evolution of various structure and electronic properties. Theoretical results show the growth behaviours of doped clusters are organised as follows: Li capped Cu\u003ci\u003e\u003csub\u003en\u003c/sub\u003e\u003c/i\u003e clusters or Li substituted Cu\u003ci\u003e\u003csub\u003en\u003c/sub\u003e\u003c/i\u003e\u003csub\u003e+1\u003c/sub\u003e clusters as well as Cu capped Cu\u003ci\u003e\u003csub\u003en\u003c/sub\u003e\u003c/i\u003e\u003csub\u003e-1\u003c/sub\u003eLi clusters. Moreover, the lowest energy structures of Cu\u003ci\u003e\u003csub\u003en\u003c/sub\u003e\u003c/i\u003eLi favour planar structures for \u003ci\u003en\u003c/i\u003e ≤ 3 and three-dimensional structures for \u003ci\u003en\u003c/i\u003e = 4–12. In addition, the calculated averaged binding energies, fragmentation energies and second-order difference of energies exhibit obvious odd–even alternations as cluster size increasing. At last, the highest occupied-lowest unoccupied molecular orbital gaps, molecular orbital energy, magnetic property, natural population analysis, natural electron configurations, electrostatic potential, electron density difference, Infrared and Raman spectra and density of states are also, respectively, operative for characterising and rationalising the electronic properties of doped clusters.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://figshare.com/collections/Systematic_theoretical_investigation_of_structure_and_electronic_properties_of_pure_copper_and_lithium_doped_copper_clusters/2185384","contentUrl":null,"metadataVersion":5,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"api","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2016-02-06T12:56:48.000Z","registered":"2016-02-06T12:56:49.000Z","published":"2016","updated":"2024-12-14T15:25:23.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.c.2185384","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}