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• W1988685279 endingPage "102" @default.
• W1988685279 startingPage "89" @default.
• W1988685279 abstract "The silicon clusters structures, electron affinities, and dissociation energies of the Sin/Sin− (n=2–10) species have been examined using seven hybrid and pure density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries are fully optimized with each DFT method independently. Four different types of energy separations presented in this work are the adiabatic electron affinity (EAad), zero-point vibrational energies (ZPVE) corrected EAad (EAzero), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The first Si–Si dissociation energies De (Sin→Sin−1+Si) for Sin, and both De (Sin−→Sin−1+Si−) and (Sin−→Sin−1−+Si) for Sin− species have also been reported. The most reliable adiabatic electron affinities, obtained at the DZP++ BPW91 level of theory, are 2.16 (2.15) eV for Si2, 2.32 (2.32) eV for Si3, 2.24 (2.25) eV for Si4, 2.51 (2.51) eV for Si5, 2.11 (2.12) eV for Si6, 2.06 (2.07) eV for Si7, 2.86 (2.85) eV for Si8, 2.28 (2.28) eV for Si9, 2.45 (2.46) eV for Si10. (EAzero values are in parentheses). While BP86, B3P86 and BPW91 predict to the most reliable dissociation energies. The dissociation energies for Sin→Sin−1+Si are predicted to be 3.26 (3.23) eV for Si2, 3.96 (3.92) eV for Si3, 4.39 (4.33) eV for Si4, 3.68 (3.62) eV for Si5, 4.12 (4.08) eV for Si6, 4.07 (4.01) eV for Si7, 2.76 (2.73) eV for Si8, 4.28 (4.22) eV for Si9, 4.33 (4.28) eV for Si10 with error of 0.13 (0.16) eV (corrected with ZPVE in parentheses). And the dissociation energies of Sin−→Sin−1−+Si are predicted to be 3.95 (3.92) eV for Si2−, 4.14 (4.11) eV for Si3−, 4.29 (4.24) eV for Si4−, 3.98 (3.92) eV for Si5−, 3.72 (3.68) eV for Si6−, 4.01 (3.96) eV for Si7−, 3.59 (3.54) eV for Si8−, 3.69 (3.63) eV for Si9−, and 4.51 (4.46) eV for Si10−." @default.
• W1988685279 created "2016-06-24" @default.
• W1988685279 creator A5013867024 @default.
• W1988685279 creator A5047996823 @default.
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• W1988685279 date "2005-04-01" @default.
• W1988685279 modified "2023-10-18" @default.
• W1988685279 title "The small silicon clusters Sin (n=2–10) and their anions: structures, themochemistry, and electron affinities" @default.
• W1988685279 cites W1492679121 @default.
• W1988685279 cites W1535498447 @default.
• W1988685279 cites W1606456907 @default.
• W1988685279 cites W1964113030 @default.
• W1988685279 cites W1968611706 @default.
• W1988685279 cites W1971883351 @default.
• W1988685279 cites W1971951303 @default.
• W1988685279 cites W1972001740 @default.
• W1988685279 cites W1972011630 @default.
• W1988685279 cites W1974729246 @default.
• W1988685279 cites W1977746091 @default.
• W1988685279 cites W1982356449 @default.
• W1988685279 cites W1982637067 @default.
• W1988685279 cites W1983039252 @default.
• W1988685279 cites W1990042728 @default.
• W1988685279 cites W1992611324 @default.
• W1988685279 cites W1993521064 @default.
• W1988685279 cites W1997880146 @default.
• W1988685279 cites W2008156583 @default.
• W1988685279 cites W2009182717 @default.
• W1988685279 cites W2010790627 @default.
• W1988685279 cites W2013433071 @default.
• W1988685279 cites W2021189248 @default.
• W1988685279 cites W2021587503 @default.
• W1988685279 cites W2022577075 @default.
• W1988685279 cites W2023271753 @default.
• W1988685279 cites W2029705511 @default.
• W1988685279 cites W2030687437 @default.
• W1988685279 cites W2033579155 @default.
• W1988685279 cites W2036851172 @default.
• W1988685279 cites W2036962980 @default.
• W1988685279 cites W2037157640 @default.
• W1988685279 cites W2039465132 @default.
• W1988685279 cites W2043390369 @default.
• W1988685279 cites W2043690235 @default.
• W1988685279 cites W2046325281 @default.
• W1988685279 cites W2046532965 @default.
• W1988685279 cites W2049079467 @default.
• W1988685279 cites W2052049376 @default.
• W1988685279 cites W2052232058 @default.
• W1988685279 cites W2052732626 @default.
• W1988685279 cites W2053394277 @default.
• W1988685279 cites W2055432682 @default.
• W1988685279 cites W2055467624 @default.
• W1988685279 cites W2057041215 @default.
• W1988685279 cites W2058052119 @default.
• W1988685279 cites W2062340785 @default.
• W1988685279 cites W2062949584 @default.
• W1988685279 cites W2065976795 @default.
• W1988685279 cites W2069107006 @default.
• W1988685279 cites W2069496010 @default.
• W1988685279 cites W2071273865 @default.
• W1988685279 cites W2072565250 @default.
• W1988685279 cites W2073586004 @default.
• W1988685279 cites W2075225978 @default.
• W1988685279 cites W2076014444 @default.
• W1988685279 cites W2077001482 @default.
• W1988685279 cites W2079373725 @default.
• W1988685279 cites W2080241212 @default.
• W1988685279 cites W2082029872 @default.
• W1988685279 cites W2085056117 @default.
• W1988685279 cites W2085575020 @default.
• W1988685279 cites W2086418494 @default.
• W1988685279 cites W2086472752 @default.
• W1988685279 cites W2086822696 @default.
• W1988685279 cites W2086957099 @default.
• W1988685279 cites W2088332106 @default.
• W1988685279 cites W2093664574 @default.
• W1988685279 cites W2094596832 @default.
• W1988685279 cites W2139270475 @default.
• W1988685279 cites W2143981217 @default.
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• W1988685279 cites W261977513 @default.
• W1988685279 cites W2949958520 @default.
• W1988685279 cites W2952402341 @default.
• W1988685279 cites W3170914449 @default.
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• W1988685279 doi "https://doi.org/10.1016/j.theochem.2004.12.035" @default.
• W1988685279 hasPublicationYear "2005" @default.
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