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- W4223528406 endingPage "5902" @default.
- W4223528406 startingPage "5891" @default.
- W4223528406 abstract "For endohedral metallofullerenes (EMFs), a central issue is how to correctly describe the intracluster and metal-cage interactions, which are critical for understanding their structures, stabilities, and various properties. In this work, density functional theory calculations were carried out for 13 La-based EMFs covering all four reported types and a rather wide cage size range (C32-C104). The results reveal that the usually core-like lanthanide 4f subshell may play a critical role in the structural characteristics, energetic stabilities, frontier orbital energy levels, metal charges, and chemical reactivities of these endofullerenes. Regardless of the encapsulated forms, the La-4f contributions to the chemical bonding and structural stability increase with the reduced cage sizes because of the gradually enhanced cage confinement. The combination of metal-to-nonmetal charge transfer and compression of the cage cavity exposes and effectively activates the otherwise chemically inert 4f orbitals. By disclosing the important role of long-neglected metal orbitals inside fullerenes, the current work not only deepens our understanding of EMFs, but also provides new insights into the chemical bondings in general confined spaces at the subnanometer scale." @default.
- W4223528406 created "2022-04-15" @default.
- W4223528406 creator A5034995105 @default.
- W4223528406 creator A5054453334 @default.
- W4223528406 creator A5054877510 @default.
- W4223528406 date "2022-04-05" @default.
- W4223528406 modified "2023-09-29" @default.
- W4223528406 title "Overlooked Effects of La-4f Orbitals in Endohedral Metallofullerenes" @default.
- W4223528406 cites W1964345171 @default.
- W4223528406 cites W1965671774 @default.
- W4223528406 cites W1975446305 @default.
- W4223528406 cites W1978888198 @default.
- W4223528406 cites W1991130472 @default.
- W4223528406 cites W1996153573 @default.
- W4223528406 cites W1997151511 @default.
- W4223528406 cites W2000293366 @default.
- W4223528406 cites W2017286610 @default.
- W4223528406 cites W2018220031 @default.
- W4223528406 cites W2021050313 @default.
- W4223528406 cites W2026737684 @default.
- W4223528406 cites W2029667189 @default.
- W4223528406 cites W2033050479 @default.
- W4223528406 cites W2034609632 @default.
- W4223528406 cites W2035002479 @default.
- W4223528406 cites W2035019632 @default.
- W4223528406 cites W2044022926 @default.
- W4223528406 cites W2046412723 @default.
- W4223528406 cites W2047782146 @default.
- W4223528406 cites W2048856258 @default.
- W4223528406 cites W2057937320 @default.
- W4223528406 cites W2063691508 @default.
- W4223528406 cites W2070447640 @default.
- W4223528406 cites W2073722828 @default.
- W4223528406 cites W2074672448 @default.
- W4223528406 cites W2077568442 @default.
- W4223528406 cites W2086626782 @default.
- W4223528406 cites W2086945873 @default.
- W4223528406 cites W2105814747 @default.
- W4223528406 cites W2119649430 @default.
- W4223528406 cites W2132525235 @default.
- W4223528406 cites W2147141775 @default.
- W4223528406 cites W2148941593 @default.
- W4223528406 cites W2150697053 @default.
- W4223528406 cites W2163655479 @default.
- W4223528406 cites W2311314448 @default.
- W4223528406 cites W2318989557 @default.
- W4223528406 cites W2320541187 @default.
- W4223528406 cites W2325230743 @default.
- W4223528406 cites W2347185348 @default.
- W4223528406 cites W2395847434 @default.
- W4223528406 cites W2472039774 @default.
- W4223528406 cites W2575967934 @default.
- W4223528406 cites W2619294016 @default.
- W4223528406 cites W2620310223 @default.
- W4223528406 cites W2642874519 @default.
- W4223528406 cites W2733234384 @default.
- W4223528406 cites W2788677114 @default.
- W4223528406 cites W2791933369 @default.
- W4223528406 cites W2807622968 @default.
- W4223528406 cites W2887768963 @default.
- W4223528406 cites W2893885186 @default.
- W4223528406 cites W2897150660 @default.
- W4223528406 cites W2906408298 @default.
- W4223528406 cites W2924261478 @default.
- W4223528406 cites W2942114831 @default.
- W4223528406 cites W2946883118 @default.
- W4223528406 cites W2955216801 @default.
- W4223528406 cites W2955915036 @default.
- W4223528406 cites W2965149244 @default.
- W4223528406 cites W2966107608 @default.
- W4223528406 cites W2972223714 @default.
- W4223528406 cites W2978649235 @default.
- W4223528406 cites W2991279023 @default.
- W4223528406 cites W2998649682 @default.
- W4223528406 cites W3005002842 @default.
- W4223528406 cites W3009490113 @default.
- W4223528406 cites W3028824333 @default.
- W4223528406 cites W3042054874 @default.
- W4223528406 cites W3045333502 @default.
- W4223528406 cites W3047498164 @default.
- W4223528406 cites W3047944892 @default.
- W4223528406 cites W3080781209 @default.
- W4223528406 cites W3103382873 @default.
- W4223528406 cites W3114142756 @default.
- W4223528406 cites W3116899783 @default.
- W4223528406 cites W3124435150 @default.
- W4223528406 cites W3151735433 @default.
- W4223528406 cites W3154538546 @default.
- W4223528406 cites W3168516993 @default.
- W4223528406 cites W3172884529 @default.
- W4223528406 cites W3183256092 @default.
- W4223528406 cites W3198129456 @default.
- W4223528406 cites W3202301435 @default.
- W4223528406 cites W3204154429 @default.
- W4223528406 cites W3215184890 @default.
- W4223528406 cites W4211265508 @default.
- W4223528406 cites W4221074937 @default.
- W4223528406 cites W4283393862 @default.