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• W2620819653 endingPage "858" @default.
• W2620819653 startingPage "849" @default.
• W2620819653 abstract "The theoretical calculation at the M05-2X/6-311+G(d,p) level reveals that the B–B bond length in [N4-B2-N4]2− system (1.506 Å) is slightly smaller than that of typical B=B bond in B2H2 (1.518 Å). These systems interact with each M+ (M = Li, Na, K) ion very strongly with a binding energy of 213.5 (Li), 195.2 (Na) and 180.3 (K) kcal/mol. Additionally, the relief of the Coulomb repulsion due to the presence of counter-ion, M+, the B–B bond contracts to 1.484–1.488 Å in [N4-B2-N4]M2. We have further extended our study to [N4-B2-N4-B2-N4]4− and [N4-B2-N4-B2-N4-B2-N4]6− systems. The B–B bond length is found to be 1.496 Å in the former case, whereas the same is found to be 1.493 Å and 1.508 Å, respectively, for the two B–B bonds present in the latter one. The M + counter-ions stabilize such negatively charged systems and thus, create a possibility to design a long 1-D nanowire. Their utilities as probable hydrogen and noble gas (Ng) binding templates are explored taking [N4-B2-N4-B2-N4]Li4 system as a reference. It is found that each Li center binds with three H2 molecules with an average binding energy of 2.1 kcal/mol, whereas each Ng (Ar–Rn) atom interacts with Li center having a binding energy of 1.8–2.1 kcal/mol. The H2 molecules interact with Li centers mainly through equal contribution from orbital and electrostatic interaction, whereas the orbital interaction is found to be major term (ca. 51–58%) in Ng-Li interaction followed by dispersion (ca. 24–27%) and electrostatic interaction (ca. 17–24%)." @default.
• W2620819653 created "2017-06-09" @default.
• W2620819653 creator A5013073585 @default.
• W2620819653 creator A5051608688 @default.
• W2620819653 creator A5069414175 @default.
• W2620819653 creator A5071996028 @default.
• W2620819653 date "2017-06-02" @default.
• W2620819653 modified "2023-09-26" @default.
• W2620819653 title "Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability" @default.
• W2620819653 cites W1485224901 @default.
• W2620819653 cites W1686631511 @default.
• W2620819653 cites W1903824500 @default.
• W2620819653 cites W1911575506 @default.
• W2620819653 cites W1966683301 @default.
• W2620819653 cites W1968438687 @default.
• W2620819653 cites W1969513052 @default.
• W2620819653 cites W1971079087 @default.
• W2620819653 cites W1971275758 @default.
• W2620819653 cites W1972863815 @default.
• W2620819653 cites W1973828753 @default.
• W2620819653 cites W1975501285 @default.
• W2620819653 cites W1975950140 @default.
• W2620819653 cites W1981220260 @default.
• W2620819653 cites W1982885455 @default.
• W2620819653 cites W1984673518 @default.
• W2620819653 cites W1988091937 @default.
• W2620819653 cites W1988381405 @default.
• W2620819653 cites W1991483066 @default.
• W2620819653 cites W1993092409 @default.
• W2620819653 cites W1993383767 @default.
• W2620819653 cites W1997531531 @default.
• W2620819653 cites W2000582577 @default.
• W2620819653 cites W2001816390 @default.
• W2620819653 cites W2007940333 @default.
• W2620819653 cites W2017123933 @default.
• W2620819653 cites W2017420709 @default.
• W2620819653 cites W2019329086 @default.
• W2620819653 cites W2019874640 @default.
• W2620819653 cites W2020197023 @default.
• W2620819653 cites W2020620764 @default.
• W2620819653 cites W2022313515 @default.
• W2620819653 cites W2026298398 @default.
• W2620819653 cites W2028210348 @default.
• W2620819653 cites W2031267750 @default.
• W2620819653 cites W2031851920 @default.
• W2620819653 cites W2033759399 @default.
• W2620819653 cites W2042360438 @default.
• W2620819653 cites W2042587064 @default.
• W2620819653 cites W2042944554 @default.
• W2620819653 cites W2043478447 @default.
• W2620819653 cites W2052759875 @default.
• W2620819653 cites W2053187952 @default.
• W2620819653 cites W2055032891 @default.
• W2620819653 cites W2055912746 @default.
• W2620819653 cites W2061657373 @default.
• W2620819653 cites W2063117211 @default.
• W2620819653 cites W2066502424 @default.
• W2620819653 cites W2071873785 @default.
• W2620819653 cites W2074319777 @default.
• W2620819653 cites W2076622383 @default.
• W2620819653 cites W2090490918 @default.
• W2620819653 cites W2091208014 @default.
• W2620819653 cites W2093810942 @default.
• W2620819653 cites W2101628250 @default.
• W2620819653 cites W2107141924 @default.
• W2620819653 cites W2109698386 @default.
• W2620819653 cites W2110318065 @default.
• W2620819653 cites W2114613716 @default.
• W2620819653 cites W2121420907 @default.
• W2620819653 cites W2124511604 @default.
• W2620819653 cites W2134842478 @default.
• W2620819653 cites W2139354135 @default.
• W2620819653 cites W2139583126 @default.
• W2620819653 cites W2140479136 @default.
• W2620819653 cites W2142006072 @default.
• W2620819653 cites W2148941593 @default.
• W2620819653 cites W2150345533 @default.
• W2620819653 cites W2150697053 @default.
• W2620819653 cites W2159544890 @default.
• W2620819653 cites W2162526783 @default.
• W2620819653 cites W2164318957 @default.
• W2620819653 cites W2167383445 @default.
• W2620819653 cites W2177855291 @default.
• W2620819653 cites W2184214212 @default.
• W2620819653 cites W2286232648 @default.
• W2620819653 cites W2291423640 @default.
• W2620819653 cites W2312661006 @default.
• W2620819653 cites W2319812872 @default.
• W2620819653 cites W2323253485 @default.
• W2620819653 cites W2324246027 @default.
• W2620819653 cites W2328929389 @default.
• W2620819653 cites W2329371894 @default.
• W2620819653 cites W2332996012 @default.
• W2620819653 cites W2336719141 @default.
• W2620819653 cites W2416710738 @default.
• W2620819653 cites W2422152611 @default.
• W2620819653 cites W2483995858 @default.
• W2620819653 cites W2489638433 @default.

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