Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386601610> ?p ?o ?g. }
- W4386601610 endingPage "6150" @default.
- W4386601610 startingPage "6150" @default.
- W4386601610 abstract "It is essential that one understands how the surface degrees of freedom influence molecular spin switching to successfully integrate spin crossover (SCO) molecules into devices. This study uses density functional theory calculations to investigate how spin state energetics and molecular vibrations change in a Fe(II) SCO compound named [Fe(py)2bpym(NCS)2] when deposited on an Al(100) surface. The calculations consider an environment-dependent U to assess the local Coulomb correlation of 3d electrons. The results show that the adsorption configurations heavily affect the spin state splitting, which increases by 10–40 kJmol−1 on the surface, and this is detrimental to spin conversion. This effect is due to the surface binding energy variation across the spin transition. The preference for the low-spin state originates partly from the strong correlation effect. Furthermore, the surface environment constrains the vibrational entropy difference, which decreases by 8–17 Jmol−1K−1 (at 300 K) and leads to higher critical temperatures. These results suggest that the electronic energy splitting and vibrational level shifting are suitable features for characterizing the spin transition process on surfaces, and they can provide access to high-throughput screening of spin crossover devices." @default.
- W4386601610 created "2023-09-12" @default.
- W4386601610 creator A5018415622 @default.
- W4386601610 date "2023-09-10" @default.
- W4386601610 modified "2023-10-17" @default.
- W4386601610 title "Surface-Induced Electronic and Vibrational Level Shifting of [Fe(py)2bpym(NCS)2] on Al(100)" @default.
- W4386601610 cites W1495259337 @default.
- W4386601610 cites W1601357266 @default.
- W4386601610 cites W1798268521 @default.
- W4386601610 cites W1946726626 @default.
- W4386601610 cites W1964599895 @default.
- W4386601610 cites W1966156734 @default.
- W4386601610 cites W1967853451 @default.
- W4386601610 cites W1970127494 @default.
- W4386601610 cites W1970623313 @default.
- W4386601610 cites W1973549612 @default.
- W4386601610 cites W1981368803 @default.
- W4386601610 cites W1986731219 @default.
- W4386601610 cites W2007904908 @default.
- W4386601610 cites W2019708559 @default.
- W4386601610 cites W2021634443 @default.
- W4386601610 cites W2025068535 @default.
- W4386601610 cites W2040306273 @default.
- W4386601610 cites W2042751038 @default.
- W4386601610 cites W2043691039 @default.
- W4386601610 cites W2049079467 @default.
- W4386601610 cites W2053995070 @default.
- W4386601610 cites W2071823116 @default.
- W4386601610 cites W2077538664 @default.
- W4386601610 cites W2077546473 @default.
- W4386601610 cites W2091135029 @default.
- W4386601610 cites W2092157292 @default.
- W4386601610 cites W2111716638 @default.
- W4386601610 cites W2134013113 @default.
- W4386601610 cites W2135763463 @default.
- W4386601610 cites W2150687058 @default.
- W4386601610 cites W2156127136 @default.
- W4386601610 cites W2165922425 @default.
- W4386601610 cites W2312377104 @default.
- W4386601610 cites W2326116636 @default.
- W4386601610 cites W2342997537 @default.
- W4386601610 cites W2394911371 @default.
- W4386601610 cites W2570365407 @default.
- W4386601610 cites W2577046546 @default.
- W4386601610 cites W2601081289 @default.
- W4386601610 cites W2603360340 @default.
- W4386601610 cites W2750089628 @default.
- W4386601610 cites W2770672409 @default.
- W4386601610 cites W2781564406 @default.
- W4386601610 cites W2786308452 @default.
- W4386601610 cites W2788492065 @default.
- W4386601610 cites W2915642628 @default.
- W4386601610 cites W2935876176 @default.
- W4386601610 cites W2943744894 @default.
- W4386601610 cites W2950239415 @default.
- W4386601610 cites W2953842413 @default.
- W4386601610 cites W2963057095 @default.
- W4386601610 cites W2972253462 @default.
- W4386601610 cites W2978977450 @default.
- W4386601610 cites W2990025695 @default.
- W4386601610 cites W3003686414 @default.
- W4386601610 cites W3005659951 @default.
- W4386601610 cites W3011018891 @default.
- W4386601610 cites W3026357014 @default.
- W4386601610 cites W3080492509 @default.
- W4386601610 cites W3092258258 @default.
- W4386601610 cites W3120530972 @default.
- W4386601610 cites W3122029794 @default.
- W4386601610 cites W3125940772 @default.
- W4386601610 cites W3128518729 @default.
- W4386601610 cites W3129790094 @default.
- W4386601610 cites W3134856958 @default.
- W4386601610 cites W3158549950 @default.
- W4386601610 cites W3177417553 @default.
- W4386601610 cites W3202650564 @default.
- W4386601610 cites W3204407688 @default.
- W4386601610 cites W4200521161 @default.
- W4386601610 cites W4211196692 @default.
- W4386601610 cites W4352984870 @default.
- W4386601610 cites W4365513179 @default.
- W4386601610 cites W4367189228 @default.
- W4386601610 cites W4376854723 @default.
- W4386601610 doi "https://doi.org/10.3390/ma16186150" @default.
- W4386601610 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37763428" @default.
- W4386601610 hasPublicationYear "2023" @default.
- W4386601610 type Work @default.
- W4386601610 citedByCount "0" @default.
- W4386601610 crossrefType "journal-article" @default.
- W4386601610 hasAuthorship W4386601610A5018415622 @default.
- W4386601610 hasBestOaLocation W43866016101 @default.
- W4386601610 hasConcept C121332964 @default.
- W4386601610 hasConcept C147597530 @default.
- W4386601610 hasConcept C152365726 @default.
- W4386601610 hasConcept C159467904 @default.
- W4386601610 hasConcept C178790620 @default.
- W4386601610 hasConcept C185592680 @default.
- W4386601610 hasConcept C192562407 @default.
- W4386601610 hasConcept C26873012 @default.