Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015008106> ?p ?o ?g. }
- W2015008106 endingPage "226" @default.
- W2015008106 startingPage "220" @default.
- W2015008106 abstract "Abstract The structures, stabilities and electronic properties of BaSi n and Si n +1 ( n = 1–12) clusters are systematically studied by density functional calculations using the B3LYP exchange–correlation potential. Extensive structure search based on large numbers of initial configurations has been carried out to identify the stable isomers of BaSi n ( n = 1–12) clusters. We found that the most stable isomers of BaSi n clusters are three-dimensional structures when n > 3, and the most stable structures of BaSi n clusters often can be created by adding Ba or substituting Si by Ba in pure silicon clusters. The stability has been analyzed based on the average binding energy, fragmentation energy and second-order energy difference. The calculated results indicate that BaSi n clusters with n = 2, 5, 8 and 10 have higher stability than other clusters. The analysis of the highest occupied molecular orbital and the lowest unoccupied molecular orbital suggests that the substitution of Ba atom reduce the gaps of the Si n +1 clusters. The Mulliken populations of the Ba atom in the BaSi n clusters vary from 0.506 to 1.574, showing that the charges in BaSi n clusters transfers from the Ba atom to Si atoms. Furthermore, the vertical ionization potential, vertical electron affinity, chemical hardness, infrared and Raman spectra are also analyzed." @default.
- W2015008106 created "2016-06-24" @default.
- W2015008106 creator A5001040485 @default.
- W2015008106 creator A5029655683 @default.
- W2015008106 creator A5032716431 @default.
- W2015008106 creator A5057911611 @default.
- W2015008106 creator A5062462271 @default.
- W2015008106 date "2014-10-01" @default.
- W2015008106 modified "2023-10-16" @default.
- W2015008106 title "Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study" @default.
- W2015008106 cites W1546511069 @default.
- W2015008106 cites W1655037201 @default.
- W2015008106 cites W1964489944 @default.
- W2015008106 cites W1970693722 @default.
- W2015008106 cites W1977950640 @default.
- W2015008106 cites W1977956913 @default.
- W2015008106 cites W1983926312 @default.
- W2015008106 cites W1984587918 @default.
- W2015008106 cites W1990241437 @default.
- W2015008106 cites W1997006935 @default.
- W2015008106 cites W1999675628 @default.
- W2015008106 cites W2007648346 @default.
- W2015008106 cites W2011797598 @default.
- W2015008106 cites W2016442866 @default.
- W2015008106 cites W2016532972 @default.
- W2015008106 cites W2017801758 @default.
- W2015008106 cites W2018025278 @default.
- W2015008106 cites W2021489780 @default.
- W2015008106 cites W2023271753 @default.
- W2015008106 cites W2025595726 @default.
- W2015008106 cites W2029444259 @default.
- W2015008106 cites W2035553669 @default.
- W2015008106 cites W2036345381 @default.
- W2015008106 cites W2036851172 @default.
- W2015008106 cites W2042724794 @default.
- W2015008106 cites W2045425625 @default.
- W2015008106 cites W2048073145 @default.
- W2015008106 cites W2054126133 @default.
- W2015008106 cites W2054185600 @default.
- W2015008106 cites W2055467624 @default.
- W2015008106 cites W2058912260 @default.
- W2015008106 cites W2065978241 @default.
- W2015008106 cites W2071303858 @default.
- W2015008106 cites W2071984144 @default.
- W2015008106 cites W2073243868 @default.
- W2015008106 cites W2077197742 @default.
- W2015008106 cites W2085503590 @default.
- W2015008106 cites W2088547806 @default.
- W2015008106 cites W2094128260 @default.
- W2015008106 cites W2117482876 @default.
- W2015008106 cites W2132525235 @default.
- W2015008106 cites W2143725073 @default.
- W2015008106 cites W2152233028 @default.
- W2015008106 cites W2160960555 @default.
- W2015008106 cites W2318059353 @default.
- W2015008106 cites W2324730519 @default.
- W2015008106 cites W2326972286 @default.
- W2015008106 cites W2327298336 @default.
- W2015008106 cites W2729595642 @default.
- W2015008106 cites W2750452407 @default.
- W2015008106 cites W2914233597 @default.
- W2015008106 doi "https://doi.org/10.1016/j.molstruc.2014.06.089" @default.
- W2015008106 hasPublicationYear "2014" @default.
- W2015008106 type Work @default.
- W2015008106 sameAs 2015008106 @default.
- W2015008106 citedByCount "14" @default.
- W2015008106 countsByYear W20150081062014 @default.
- W2015008106 countsByYear W20150081062017 @default.
- W2015008106 countsByYear W20150081062018 @default.
- W2015008106 countsByYear W20150081062020 @default.
- W2015008106 countsByYear W20150081062021 @default.
- W2015008106 countsByYear W20150081062022 @default.
- W2015008106 countsByYear W20150081062023 @default.
- W2015008106 crossrefType "journal-article" @default.
- W2015008106 hasAuthorship W2015008106A5001040485 @default.
- W2015008106 hasAuthorship W2015008106A5029655683 @default.
- W2015008106 hasAuthorship W2015008106A5032716431 @default.
- W2015008106 hasAuthorship W2015008106A5057911611 @default.
- W2015008106 hasAuthorship W2015008106A5062462271 @default.
- W2015008106 hasConcept C121332964 @default.
- W2015008106 hasConcept C147597530 @default.
- W2015008106 hasConcept C152365726 @default.
- W2015008106 hasConcept C159467904 @default.
- W2015008106 hasConcept C164866538 @default.
- W2015008106 hasConcept C171250308 @default.
- W2015008106 hasConcept C185592680 @default.
- W2015008106 hasConcept C192562407 @default.
- W2015008106 hasConcept C26873012 @default.
- W2015008106 hasConcept C31258907 @default.
- W2015008106 hasConcept C41008148 @default.
- W2015008106 hasConcept C57863236 @default.
- W2015008106 hasConcept C8010536 @default.
- W2015008106 hasConcept C86025842 @default.
- W2015008106 hasConceptScore W2015008106C121332964 @default.
- W2015008106 hasConceptScore W2015008106C147597530 @default.
- W2015008106 hasConceptScore W2015008106C152365726 @default.
- W2015008106 hasConceptScore W2015008106C159467904 @default.
- W2015008106 hasConceptScore W2015008106C164866538 @default.