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• W2728992068 endingPage "1142" @default.
• W2728992068 startingPage "1131" @default.
• W2728992068 abstract "ABSTRACTGeometry optimization and estimation of H/D reduced partition function ratios (RPFRs) of Pt19–H, Pt19–H+, Pt19–H2, and Pt19–H2+ models of hydrogen species adsorbed on surfaces of metallic platinum particles, were carried out based on the density functional theory. Two types of optimized structures were obtained for Pt19–H and Pt19–H+, and three for Pt19–H2 and Pt19–H2+. Stabilization energy consideration suggested that the most probable structure for Pt19–H and Pt19–H+ is the one in which H/H+ is bonded to a Pt atom, and that for Pt19–H2 and Pt19–H2+ is the one in which two H/H+s are bonded to two adjacent Pt atoms with no direct bonding between the two H/H+s. The value of RPFR obtained for those structures ranged from 3.9303 to 4.4014 at 25 °C. Interaction between two adjacent H–Pt bonds seems to slightly enhance the mutual RPFR values." @default.
• W2728992068 created "2017-07-14" @default.
• W2728992068 creator A5036497940 @default.
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• W2728992068 date "2017-07-04" @default.
• W2728992068 modified "2023-10-10" @default.
• W2728992068 title "Reduced partition function ratios of hydrogen species adsorbed on platinum cluster Pt₁₉ studied by density functional theory" @default.
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• W2728992068 doi "https://doi.org/10.1080/00223131.2017.1344578" @default.
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