Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204242410> ?p ?o ?g. }
- W3204242410 endingPage "25517" @default.
- W3204242410 startingPage "25507" @default.
- W3204242410 abstract "An understanding of the mechanism of formation of small clusters would help to identify efficient routes to their synthesis. Here, we apply density functional theory (DFT) to study the free energies and structure of ultra-small silver clusters, and time-dependent density functional theory (TDDFT) to calculate their UV-Vis spectra and provide a better understanding of the intermediate steps in cluster formation in the gas phase and solution. Our calculations of the optical properties of neutral and cationic clusters confirm the presence of charged and uncharged intermediates observed in pulse radiolysis experiments during the early stages of the growth of silver clusters. The free energies of formation of hydrated clusters extracted from DFT calculations reveal the greater thermodynamic stability of cationic clusters compared to the corresponding neutral clusters of the same composition. This is consistent with the predominance of kinetically stable cationic clusters observed in pulse radiolysis experiments. Our DFT and TDDFT calculations clarify the effects of ligand, hydration, and oxidation states on the structure, stability, and optical properties of silver clusters that elucidate the mechanism of silver cluster formation in solution and the gas phase." @default.
- W3204242410 created "2021-10-11" @default.
- W3204242410 creator A5045907250 @default.
- W3204242410 creator A5054769976 @default.
- W3204242410 creator A5080732414 @default.
- W3204242410 date "2021-01-01" @default.
- W3204242410 modified "2023-09-26" @default.
- W3204242410 title "Theoretical study of the stability, structure, and optical spectra of small silver clusters and their formation using density functional theory" @default.
- W3204242410 cites W1811297454 @default.
- W3204242410 cites W1967784525 @default.
- W3204242410 cites W1976748524 @default.
- W3204242410 cites W1977372139 @default.
- W3204242410 cites W1987636344 @default.
- W3204242410 cites W1990245647 @default.
- W3204242410 cites W1990960552 @default.
- W3204242410 cites W1992379402 @default.
- W3204242410 cites W1995989270 @default.
- W3204242410 cites W1997151511 @default.
- W3204242410 cites W2000052023 @default.
- W3204242410 cites W2003926934 @default.
- W3204242410 cites W2004368424 @default.
- W3204242410 cites W2009981131 @default.
- W3204242410 cites W2014649608 @default.
- W3204242410 cites W2015176792 @default.
- W3204242410 cites W2016052387 @default.
- W3204242410 cites W2023342070 @default.
- W3204242410 cites W2026332655 @default.
- W3204242410 cites W2030687437 @default.
- W3204242410 cites W2034851770 @default.
- W3204242410 cites W2039693021 @default.
- W3204242410 cites W2041011803 @default.
- W3204242410 cites W2041412000 @default.
- W3204242410 cites W2044062284 @default.
- W3204242410 cites W2044343420 @default.
- W3204242410 cites W2044803116 @default.
- W3204242410 cites W2051951017 @default.
- W3204242410 cites W2068617439 @default.
- W3204242410 cites W2074596689 @default.
- W3204242410 cites W2077597479 @default.
- W3204242410 cites W2078128999 @default.
- W3204242410 cites W2082903593 @default.
- W3204242410 cites W2084395543 @default.
- W3204242410 cites W2084446387 @default.
- W3204242410 cites W2086957099 @default.
- W3204242410 cites W2088186227 @default.
- W3204242410 cites W2090703666 @default.
- W3204242410 cites W2093869858 @default.
- W3204242410 cites W2102807619 @default.
- W3204242410 cites W2147201833 @default.
- W3204242410 cites W2162256094 @default.
- W3204242410 cites W2171154695 @default.
- W3204242410 cites W2319777495 @default.
- W3204242410 cites W2332796588 @default.
- W3204242410 cites W2346527399 @default.
- W3204242410 cites W2394672153 @default.
- W3204242410 cites W2416094463 @default.
- W3204242410 cites W2515286324 @default.
- W3204242410 cites W2581868674 @default.
- W3204242410 cites W2606450799 @default.
- W3204242410 cites W2611500290 @default.
- W3204242410 cites W2623026738 @default.
- W3204242410 cites W2682357419 @default.
- W3204242410 cites W2724500545 @default.
- W3204242410 cites W2753358702 @default.
- W3204242410 cites W2786372360 @default.
- W3204242410 cites W2802791016 @default.
- W3204242410 cites W2886713141 @default.
- W3204242410 cites W2888474505 @default.
- W3204242410 cites W2899267698 @default.
- W3204242410 cites W2900541894 @default.
- W3204242410 cites W2915392496 @default.
- W3204242410 cites W2917904074 @default.
- W3204242410 cites W2989386988 @default.
- W3204242410 cites W3042952091 @default.
- W3204242410 cites W3107030035 @default.
- W3204242410 cites W4239357449 @default.
- W3204242410 cites W4249587224 @default.
- W3204242410 cites W4299446907 @default.
- W3204242410 cites W2006120458 @default.
- W3204242410 doi "https://doi.org/10.1039/d1cp04070g" @default.
- W3204242410 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34698740" @default.
- W3204242410 hasPublicationYear "2021" @default.
- W3204242410 type Work @default.
- W3204242410 sameAs 3204242410 @default.
- W3204242410 citedByCount "7" @default.
- W3204242410 countsByYear W32042424102022 @default.
- W3204242410 countsByYear W32042424102023 @default.
- W3204242410 crossrefType "journal-article" @default.
- W3204242410 hasAuthorship W3204242410A5045907250 @default.
- W3204242410 hasAuthorship W3204242410A5054769976 @default.
- W3204242410 hasAuthorship W3204242410A5080732414 @default.
- W3204242410 hasConcept C147597530 @default.
- W3204242410 hasConcept C147789679 @default.
- W3204242410 hasConcept C152365726 @default.
- W3204242410 hasConcept C159467904 @default.
- W3204242410 hasConcept C164866538 @default.
- W3204242410 hasConcept C178790620 @default.
- W3204242410 hasConcept C183882617 @default.