FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2028442630> ?p ?o ?g. }

• W2028442630 abstract "We investigate the interaction between water molecules and gold nanoclusters Aun through a systematic density functional theory study within both the generalized gradient approximation and the nonlocal van der Waals (vdW) density functional theory. Both planar (n = 6–12) and three-dimensional (3D) clusters (n = 17–20) are studied. We find that applying vdW density functional theory leads to an increase in the Au–Au bond length and a decrease in the cohesive energy for all clusters studied. We classify water adsorption on nanoclusters according to the corner, edge, and surface adsorption geometries. In both corner and edge adsorptions, water molecule approaches the cluster through the O atom. For planar clusters, surface adsorption occurs in a O-up/H-down geometry with water plane oriented nearly perpendicular to the cluster. For 3D clusters, water instead favors a near-flat surface adsorption geometry with the water O atom sitting nearly atop a surface Au atom, in agreement with previous study on bulk surfaces. Including vdW interaction increases the adsorption energy for the weak surface adsorption but reduces the adsorption energy for the strong corner adsorption due to increased water-cluster bond length. By analyzing the adsorption induced charge rearrangement through Bader's charge partitioning and electron density difference and the orbital interaction through the projected density of states, we conclude that the bonding between water and gold nanocluster is determined by an interplay between electrostatic interaction and covalent interaction involving both the water lone-pair and in-plane orbitals and the gold 5d and 6s orbitals. Including vdW interaction does not change qualitatively the physical picture but does change quantitatively the adsorption structure due to the fluxionality of gold nanoclusters." @default.
• W2028442630 created "2016-06-24" @default.
• W2028442630 creator A5057792619 @default.
• W2028442630 date "2012-01-10" @default.
• W2028442630 modified "2023-10-14" @default.
• W2028442630 title "Water monomer interaction with gold nanoclusters from van der Waals density functional theory" @default.
• W2028442630 cites W1563334226 @default.
• W2028442630 cites W1964438912 @default.
• W2028442630 cites W1967853451 @default.
• W2028442630 cites W1970127494 @default.
• W2028442630 cites W1970334998 @default.
• W2028442630 cites W1971690431 @default.
• W2028442630 cites W1972877074 @default.
• W2028442630 cites W1973590575 @default.
• W2028442630 cites W1978697091 @default.
• W2028442630 cites W1979945615 @default.
• W2028442630 cites W1981368803 @default.
• W2028442630 cites W1982497888 @default.
• W2028442630 cites W1983462489 @default.
• W2028442630 cites W1986520905 @default.
• W2028442630 cites W1988320534 @default.
• W2028442630 cites W1990296749 @default.
• W2028442630 cites W1991881971 @default.
• W2028442630 cites W1993077801 @default.
• W2028442630 cites W2000935529 @default.
• W2028442630 cites W2002322198 @default.
• W2028442630 cites W2003193361 @default.
• W2028442630 cites W2004457507 @default.
• W2028442630 cites W2004731257 @default.
• W2028442630 cites W2006743958 @default.
• W2028442630 cites W2009816387 @default.
• W2028442630 cites W2015571075 @default.
• W2028442630 cites W2015769824 @default.
• W2028442630 cites W2016403501 @default.
• W2028442630 cites W2016632908 @default.
• W2028442630 cites W2017356628 @default.
• W2028442630 cites W2019291521 @default.
• W2028442630 cites W2019801150 @default.
• W2028442630 cites W2023966396 @default.
• W2028442630 cites W2029279921 @default.
• W2028442630 cites W2029747264 @default.
• W2028442630 cites W2030601089 @default.
• W2028442630 cites W2032362534 @default.
• W2028442630 cites W2033830521 @default.
• W2028442630 cites W2035454388 @default.
• W2028442630 cites W2036391022 @default.
• W2028442630 cites W2038046397 @default.
• W2028442630 cites W2042120485 @default.
• W2028442630 cites W2043535587 @default.
• W2028442630 cites W2044176936 @default.
• W2028442630 cites W2045103600 @default.
• W2028442630 cites W2047524879 @default.
• W2028442630 cites W2048198928 @default.
• W2028442630 cites W2049079467 @default.
• W2028442630 cites W2050480585 @default.
• W2028442630 cites W2050680296 @default.
• W2028442630 cites W2050756904 @default.
• W2028442630 cites W2053952100 @default.
• W2028442630 cites W2056842386 @default.
• W2028442630 cites W2059885388 @default.
• W2028442630 cites W2069452135 @default.
• W2028442630 cites W2078012685 @default.
• W2028442630 cites W2078445979 @default.
• W2028442630 cites W2079626067 @default.
• W2028442630 cites W2081564906 @default.
• W2028442630 cites W2083291331 @default.
• W2028442630 cites W2084375945 @default.
• W2028442630 cites W2087872226 @default.
• W2028442630 cites W2087981801 @default.
• W2028442630 cites W2088942252 @default.
• W2028442630 cites W2089436376 @default.
• W2028442630 cites W2090135568 @default.
• W2028442630 cites W2090299186 @default.
• W2028442630 cites W2090857004 @default.
• W2028442630 cites W2091237603 @default.
• W2028442630 cites W2102807619 @default.
• W2028442630 cites W2104873860 @default.
• W2028442630 cites W2106445209 @default.
• W2028442630 cites W2109314832 @default.
• W2028442630 cites W2111603675 @default.
• W2028442630 cites W2129360151 @default.
• W2028442630 cites W2135261637 @default.
• W2028442630 cites W2137710436 @default.
• W2028442630 cites W2138609803 @default.
• W2028442630 cites W2140886907 @default.
• W2028442630 cites W2144596014 @default.
• W2028442630 cites W2147032026 @default.
• W2028442630 cites W2150687058 @default.
• W2028442630 cites W2158043072 @default.
• W2028442630 cites W2307259993 @default.
• W2028442630 cites W2496111147 @default.
• W2028442630 cites W3102099582 @default.
• W2028442630 cites W4232020212 @default.
• W2028442630 doi "https://doi.org/10.1063/1.3675494" @default.
• W2028442630 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22260605" @default.
• W2028442630 hasPublicationYear "2012" @default.
• W2028442630 type Work @default.
• W2028442630 sameAs 2028442630 @default.
• W2028442630 citedByCount "15" @default.
• W2028442630 countsByYear W20284426302012 @default.

• next