Matches in SemOpenAlex for { <https://semopenalex.org/work/W3183348035> ?p ?o ?g. }
- W3183348035 endingPage "113379" @default.
- W3183348035 startingPage "113379" @default.
- W3183348035 abstract "Surface adsorption of small molecules modulates both optical and electronic structure, which is beneficial for different applications. The molecular adsorption of halogens X2 (X2 = I2, Br2, Cl2, and F2) was investigated using density functional theory and the dispersion (Wb97xd) module. The electronic structure and optical properties of the pristine graphene oxide (GO) and its molecular complexes with halogens (GOI2, GOBr2, GOCl2, and GOF2) are explored. The adsorption of X2 (X2 = I2, Br2, and Cl2) molecules were stabilized by non-covalent lone pair-π bonding, (O)lp… π, interactions and π-π interactions. The F2 molecule were stabilized by lone pair-π bonding, (O)lp… π, as well as halogen bonding (XB). The GOX2 complexes were energetically stable and optically red shifted in polar solvents. The simulated optical absorption spectra at TD-DFT calculations of GOX2 complexes and TDOS uncover the presence of intermediate sates in the energy gap region, which is beneficial for harvest of visible light and photocatalysis." @default.
- W3183348035 created "2021-08-02" @default.
- W3183348035 creator A5061512771 @default.
- W3183348035 creator A5066038882 @default.
- W3183348035 creator A5086656363 @default.
- W3183348035 date "2021-10-01" @default.
- W3183348035 modified "2023-10-14" @default.
- W3183348035 title "Tuning optical and electronic properties of graphene oxide by surface adsorption of molecular halogens (X2 = I2, Br2, Cl2, and F2) for light harvesting" @default.
- W3183348035 cites W1781202490 @default.
- W3183348035 cites W2021965991 @default.
- W3183348035 cites W2023103067 @default.
- W3183348035 cites W2025911962 @default.
- W3183348035 cites W2029667189 @default.
- W3183348035 cites W2034193639 @default.
- W3183348035 cites W2071955309 @default.
- W3183348035 cites W2080075058 @default.
- W3183348035 cites W2094779541 @default.
- W3183348035 cites W2112850441 @default.
- W3183348035 cites W2113031332 @default.
- W3183348035 cites W2119627665 @default.
- W3183348035 cites W2132525235 @default.
- W3183348035 cites W2169748952 @default.
- W3183348035 cites W2189676859 @default.
- W3183348035 cites W2315317853 @default.
- W3183348035 cites W2323403662 @default.
- W3183348035 cites W2329325263 @default.
- W3183348035 cites W2414683874 @default.
- W3183348035 cites W2442418427 @default.
- W3183348035 cites W2623027685 @default.
- W3183348035 cites W2725675881 @default.
- W3183348035 cites W2795105145 @default.
- W3183348035 cites W2795319046 @default.
- W3183348035 cites W2888862120 @default.
- W3183348035 cites W2892083792 @default.
- W3183348035 cites W2911255270 @default.
- W3183348035 cites W2957469375 @default.
- W3183348035 cites W2964028581 @default.
- W3183348035 cites W2972639854 @default.
- W3183348035 cites W2978009235 @default.
- W3183348035 cites W2979588689 @default.
- W3183348035 cites W2996054151 @default.
- W3183348035 cites W2999750044 @default.
- W3183348035 cites W3005108920 @default.
- W3183348035 cites W3005430783 @default.
- W3183348035 cites W3005752633 @default.
- W3183348035 cites W3009874100 @default.
- W3183348035 cites W3011135970 @default.
- W3183348035 cites W3011436362 @default.
- W3183348035 cites W3013660682 @default.
- W3183348035 cites W3014408179 @default.
- W3183348035 cites W3016428198 @default.
- W3183348035 cites W3016809710 @default.
- W3183348035 cites W3035320452 @default.
- W3183348035 cites W3037165003 @default.
- W3183348035 cites W3038407252 @default.
- W3183348035 cites W3042838583 @default.
- W3183348035 cites W3045665327 @default.
- W3183348035 cites W3046254670 @default.
- W3183348035 cites W3047422254 @default.
- W3183348035 cites W3092049033 @default.
- W3183348035 cites W3110791592 @default.
- W3183348035 cites W3123560654 @default.
- W3183348035 cites W3124968290 @default.
- W3183348035 doi "https://doi.org/10.1016/j.comptc.2021.113379" @default.
- W3183348035 hasPublicationYear "2021" @default.
- W3183348035 type Work @default.
- W3183348035 sameAs 3183348035 @default.
- W3183348035 citedByCount "2" @default.
- W3183348035 countsByYear W31833480352021 @default.
- W3183348035 countsByYear W31833480352022 @default.
- W3183348035 crossrefType "journal-article" @default.
- W3183348035 hasAuthorship W3183348035A5061512771 @default.
- W3183348035 hasAuthorship W3183348035A5066038882 @default.
- W3183348035 hasAuthorship W3183348035A5086656363 @default.
- W3183348035 hasConcept C112887158 @default.
- W3183348035 hasConcept C120665830 @default.
- W3183348035 hasConcept C121332964 @default.
- W3183348035 hasConcept C125287762 @default.
- W3183348035 hasConcept C147597530 @default.
- W3183348035 hasConcept C147789679 @default.
- W3183348035 hasConcept C150394285 @default.
- W3183348035 hasConcept C152365726 @default.
- W3183348035 hasConcept C159467904 @default.
- W3183348035 hasConcept C171250308 @default.
- W3183348035 hasConcept C177562468 @default.
- W3183348035 hasConcept C178790620 @default.
- W3183348035 hasConcept C180577832 @default.
- W3183348035 hasConcept C181966813 @default.
- W3183348035 hasConcept C185592680 @default.
- W3183348035 hasConcept C192562407 @default.
- W3183348035 hasConcept C23029723 @default.
- W3183348035 hasConcept C26873012 @default.
- W3183348035 hasConcept C2779851234 @default.
- W3183348035 hasConcept C2780263894 @default.
- W3183348035 hasConcept C30080830 @default.
- W3183348035 hasConcept C32909587 @default.
- W3183348035 hasConcept C46000676 @default.
- W3183348035 hasConcept C46062151 @default.