Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045382279> ?p ?o ?g. }
- W2045382279 endingPage "375" @default.
- W2045382279 startingPage "367" @default.
- W2045382279 abstract "The clusters of Fe, Ni, and Fe–Ni are investigated computationally using a density functional approach. The geometries of clusters are optimized under the constraint of well-defined point group symmetries at the UB3LYP/LanL2DZ level. The equilibrium geometries and binding energies are presented and discussed, together with natural populations and natural electron configurations. In addition, the binding energies of Fen−xNix clusters are found to generally decrease by successive substitutions of Ni atoms for Fe atoms. For Fen−xNix clusters, the comparisons on total energies between isomers indicate that Ni atoms energetically prefer clustering in the mixed Fe–Ni clusters. The calculations for Fen−xNix clusters show that the clustering leads to a segregation of Ni atoms from Fe atoms." @default.
- W2045382279 created "2016-06-24" @default.
- W2045382279 creator A5006137987 @default.
- W2045382279 creator A5010062341 @default.
- W2045382279 creator A5018049781 @default.
- W2045382279 creator A5079815724 @default.
- W2045382279 date "2009-08-01" @default.
- W2045382279 modified "2023-10-16" @default.
- W2045382279 title "Ab initio calculations of Fe–Ni clusters" @default.
- W2045382279 cites W1670532903 @default.
- W2045382279 cites W1963965229 @default.
- W2045382279 cites W1964069069 @default.
- W2045382279 cites W1964901011 @default.
- W2045382279 cites W1964970761 @default.
- W2045382279 cites W1965603563 @default.
- W2045382279 cites W1966668104 @default.
- W2045382279 cites W1976024783 @default.
- W2045382279 cites W1977427209 @default.
- W2045382279 cites W1979111480 @default.
- W2045382279 cites W1979297697 @default.
- W2045382279 cites W1979736496 @default.
- W2045382279 cites W1982356449 @default.
- W2045382279 cites W1982591542 @default.
- W2045382279 cites W1983211694 @default.
- W2045382279 cites W1983571646 @default.
- W2045382279 cites W1983798916 @default.
- W2045382279 cites W1984212304 @default.
- W2045382279 cites W1984599229 @default.
- W2045382279 cites W1984800150 @default.
- W2045382279 cites W1985637675 @default.
- W2045382279 cites W1991262798 @default.
- W2045382279 cites W1992483414 @default.
- W2045382279 cites W1992510538 @default.
- W2045382279 cites W1993383767 @default.
- W2045382279 cites W1993938864 @default.
- W2045382279 cites W1997241613 @default.
- W2045382279 cites W1998270541 @default.
- W2045382279 cites W2000862628 @default.
- W2045382279 cites W2004956813 @default.
- W2045382279 cites W2006986949 @default.
- W2045382279 cites W2007308742 @default.
- W2045382279 cites W2007933756 @default.
- W2045382279 cites W2013589706 @default.
- W2045382279 cites W2014341412 @default.
- W2045382279 cites W2016355541 @default.
- W2045382279 cites W2018117960 @default.
- W2045382279 cites W2018401433 @default.
- W2045382279 cites W2022495401 @default.
- W2045382279 cites W2023271753 @default.
- W2045382279 cites W2023842609 @default.
- W2045382279 cites W2024003451 @default.
- W2045382279 cites W2027327968 @default.
- W2045382279 cites W2030619017 @default.
- W2045382279 cites W2031550403 @default.
- W2045382279 cites W2033498310 @default.
- W2045382279 cites W2034229688 @default.
- W2045382279 cites W2037407336 @default.
- W2045382279 cites W2038551888 @default.
- W2045382279 cites W2042113144 @default.
- W2045382279 cites W2044490585 @default.
- W2045382279 cites W2044685887 @default.
- W2045382279 cites W2044890577 @default.
- W2045382279 cites W2048762732 @default.
- W2045382279 cites W2051231565 @default.
- W2045382279 cites W2053514922 @default.
- W2045382279 cites W2053762889 @default.
- W2045382279 cites W2057573334 @default.
- W2045382279 cites W2063974533 @default.
- W2045382279 cites W2067633365 @default.
- W2045382279 cites W2067746562 @default.
- W2045382279 cites W2069542682 @default.
- W2045382279 cites W2069639808 @default.
- W2045382279 cites W2070603247 @default.
- W2045382279 cites W2073230620 @default.
- W2045382279 cites W2075039872 @default.
- W2045382279 cites W2076574039 @default.
- W2045382279 cites W2078698146 @default.
- W2045382279 cites W2078731303 @default.
- W2045382279 cites W2079054621 @default.
- W2045382279 cites W2083027076 @default.
- W2045382279 cites W2084114526 @default.
- W2045382279 cites W2086957099 @default.
- W2045382279 cites W2087700808 @default.
- W2045382279 cites W2089986522 @default.
- W2045382279 cites W2092356704 @default.
- W2045382279 cites W2093412273 @default.
- W2045382279 cites W2093652523 @default.
- W2045382279 cites W2109860357 @default.
- W2045382279 cites W2122343536 @default.
- W2045382279 cites W2133831282 @default.
- W2045382279 cites W2153497218 @default.
- W2045382279 cites W2163209512 @default.
- W2045382279 cites W2314515559 @default.
- W2045382279 cites W2335684953 @default.
- W2045382279 cites W2917069774 @default.
- W2045382279 doi "https://doi.org/10.1016/j.commatsci.2009.03.012" @default.
- W2045382279 hasPublicationYear "2009" @default.
- W2045382279 type Work @default.