Matches in SemOpenAlex for { <https://semopenalex.org/work/W4311403055> ?p ?o ?g. }
- W4311403055 endingPage "111782" @default.
- W4311403055 startingPage "111782" @default.
- W4311403055 abstract "A systematic study on Ln2Si6q (Ln = Sm, Eu, Yb; q = 0, −1) clusters has been performed by density functional theory (DFT). Global minimum searches reveal that the two lanthanide atoms prefer to absorb on the surface of parent silicon-based clusters. Natural population analysis (NPA) is utilized to investigate the electronic and magnetic properties of Ln2Si6q, the electrons always transfer from the lanthanide atoms to parent silicon atoms. Most interestingly, the DFT calculations demonstrate that the magnetic moments of the doped rare earth atoms remain largely localized (13μB for Sm2Si6−/ Eu2Si6−, 12μB for Sm2Si6 and 14μB for Eu2Si6), and the atomic-like magnetism is maintained in the doped cluster. Combined with average binding energy, dissociation energy and HOMO-LUMO gap, Sm2Si6 is probed to the most stable cluster. The current work shows that lanthanide diatom doped silicon-based clusters could have potential utility in new rare earth nanomaterials with tunable magnetic properties." @default.
- W4311403055 created "2022-12-26" @default.
- W4311403055 creator A5001272258 @default.
- W4311403055 creator A5025949206 @default.
- W4311403055 creator A5048639910 @default.
- W4311403055 creator A5082579999 @default.
- W4311403055 date "2023-02-01" @default.
- W4311403055 modified "2023-10-18" @default.
- W4311403055 title "Structural and electronic properties of Ln2Si6q: (Sm, Eu, Yb; q = 0, −1) clusters" @default.
- W4311403055 cites W1595785423 @default.
- W4311403055 cites W1763673911 @default.
- W4311403055 cites W1798307205 @default.
- W4311403055 cites W1839335938 @default.
- W4311403055 cites W1967399408 @default.
- W4311403055 cites W1972239280 @default.
- W4311403055 cites W1982369991 @default.
- W4311403055 cites W1995070318 @default.
- W4311403055 cites W1995419735 @default.
- W4311403055 cites W2008423326 @default.
- W4311403055 cites W2013733696 @default.
- W4311403055 cites W2017801758 @default.
- W4311403055 cites W2023271753 @default.
- W4311403055 cites W2028299411 @default.
- W4311403055 cites W2030562751 @default.
- W4311403055 cites W2035460800 @default.
- W4311403055 cites W2041512102 @default.
- W4311403055 cites W2041628352 @default.
- W4311403055 cites W2042724794 @default.
- W4311403055 cites W2058926037 @default.
- W4311403055 cites W2062428210 @default.
- W4311403055 cites W2065294064 @default.
- W4311403055 cites W2066267638 @default.
- W4311403055 cites W2067108586 @default.
- W4311403055 cites W2073033539 @default.
- W4311403055 cites W2080712085 @default.
- W4311403055 cites W2086957099 @default.
- W4311403055 cites W2089708541 @default.
- W4311403055 cites W2092699576 @default.
- W4311403055 cites W2094538795 @default.
- W4311403055 cites W2098843841 @default.
- W4311403055 cites W2117482876 @default.
- W4311403055 cites W2124002508 @default.
- W4311403055 cites W2130890276 @default.
- W4311403055 cites W2132525235 @default.
- W4311403055 cites W2151838403 @default.
- W4311403055 cites W2152233028 @default.
- W4311403055 cites W2320668895 @default.
- W4311403055 cites W2331461318 @default.
- W4311403055 cites W2339244318 @default.
- W4311403055 cites W2347200048 @default.
- W4311403055 cites W2463598944 @default.
- W4311403055 cites W2468154485 @default.
- W4311403055 cites W2493381833 @default.
- W4311403055 cites W2534581679 @default.
- W4311403055 cites W2596351511 @default.
- W4311403055 cites W2613940311 @default.
- W4311403055 cites W2770965322 @default.
- W4311403055 cites W2783202095 @default.
- W4311403055 cites W2806250695 @default.
- W4311403055 cites W2808899261 @default.
- W4311403055 cites W2809908633 @default.
- W4311403055 cites W2896409576 @default.
- W4311403055 cites W2902051557 @default.
- W4311403055 cites W2914400085 @default.
- W4311403055 cites W2961249076 @default.
- W4311403055 cites W2975367437 @default.
- W4311403055 cites W2982913429 @default.
- W4311403055 cites W3038968352 @default.
- W4311403055 cites W3081342079 @default.
- W4311403055 cites W4247982651 @default.
- W4311403055 cites W641408042 @default.
- W4311403055 doi "https://doi.org/10.1016/j.chemphys.2022.111782" @default.
- W4311403055 hasPublicationYear "2023" @default.
- W4311403055 type Work @default.
- W4311403055 citedByCount "4" @default.
- W4311403055 countsByYear W43114030552023 @default.
- W4311403055 crossrefType "journal-article" @default.
- W4311403055 hasAuthorship W4311403055A5001272258 @default.
- W4311403055 hasAuthorship W4311403055A5025949206 @default.
- W4311403055 hasAuthorship W4311403055A5048639910 @default.
- W4311403055 hasAuthorship W4311403055A5082579999 @default.
- W4311403055 hasConcept C102931765 @default.
- W4311403055 hasConcept C121332964 @default.
- W4311403055 hasConcept C145148216 @default.
- W4311403055 hasConcept C147597530 @default.
- W4311403055 hasConcept C147789679 @default.
- W4311403055 hasConcept C152365726 @default.
- W4311403055 hasConcept C159467904 @default.
- W4311403055 hasConcept C164866538 @default.
- W4311403055 hasConcept C178790620 @default.
- W4311403055 hasConcept C184779094 @default.
- W4311403055 hasConcept C185592680 @default.
- W4311403055 hasConcept C197162081 @default.
- W4311403055 hasConcept C199360897 @default.
- W4311403055 hasConcept C201770740 @default.
- W4311403055 hasConcept C26873012 @default.
- W4311403055 hasConcept C41008148 @default.
- W4311403055 hasConcept C544956773 @default.