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- W1549735057 abstract "The interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions (H2O, HF, SH−, CH3O−, BO2−, F−) has been studied through density functional theory (DFT) calculations. The neutral molecules remain physisorbed whereas all the anions but one remains chemisorbed. Thermodynamically, most of the studied systems are found to be stable. Conceptual DFT-based reactivity descriptors were employed in order to provide rationale behind such observation. The nature of interactions in cases of the anions is predominantly of covalent type whereas the same for neutral molecules is of non-covalent type. The electrostatic and orbital interactions play important roles in stabilising the absorbed moieties. The kinetic stability of the absorbed moieties is confirmed through an atom-centred density matrix propagation simulation at 298 K temperature up to 500 fs. All the studied systems show excellent kinetic stability and remain absorbed up to 500 fs exhibiting rich vibrational and rotational dynamical evolutions." @default.
- W1549735057 created "2016-06-24" @default.
- W1549735057 creator A5000766041 @default.
- W1549735057 creator A5069414175 @default.
- W1549735057 date "2015-07-24" @default.
- W1549735057 modified "2023-09-24" @default.
- W1549735057 title "Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions" @default.
- W1549735057 cites W1493652613 @default.
- W1549735057 cites W1513819669 @default.
- W1549735057 cites W1524525881 @default.
- W1549735057 cites W1588545870 @default.
- W1549735057 cites W1963821877 @default.
- W1549735057 cites W1964331915 @default.
- W1549735057 cites W1965893412 @default.
- W1549735057 cites W1966096736 @default.
- W1549735057 cites W1966300235 @default.
- W1549735057 cites W1968663887 @default.
- W1549735057 cites W1969640788 @default.
- W1549735057 cites W1969686829 @default.
- W1549735057 cites W1973785539 @default.
- W1549735057 cites W1976960884 @default.
- W1549735057 cites W1977295445 @default.
- W1549735057 cites W1977865698 @default.
- W1549735057 cites W1980513633 @default.
- W1549735057 cites W1983208835 @default.
- W1549735057 cites W1990800832 @default.
- W1549735057 cites W1993881855 @default.
- W1549735057 cites W1994480434 @default.
- W1549735057 cites W1994970866 @default.
- W1549735057 cites W1994972108 @default.
- W1549735057 cites W2000394742 @default.
- W1549735057 cites W2005877813 @default.
- W1549735057 cites W2008708918 @default.
- W1549735057 cites W2008787149 @default.
- W1549735057 cites W2010384437 @default.
- W1549735057 cites W2012304502 @default.
- W1549735057 cites W2012443985 @default.
- W1549735057 cites W2012720925 @default.
- W1549735057 cites W2015673981 @default.
- W1549735057 cites W2019687329 @default.
- W1549735057 cites W2023407191 @default.
- W1549735057 cites W2026216405 @default.
- W1549735057 cites W2026508358 @default.
- W1549735057 cites W2026850550 @default.
- W1549735057 cites W2027433833 @default.
- W1549735057 cites W2028781077 @default.
- W1549735057 cites W2030545696 @default.
- W1549735057 cites W2030628997 @default.
- W1549735057 cites W2030677057 @default.
- W1549735057 cites W2031182141 @default.
- W1549735057 cites W2032125178 @default.
- W1549735057 cites W2032412701 @default.
- W1549735057 cites W2033248038 @default.
- W1549735057 cites W2034313592 @default.
- W1549735057 cites W2036503595 @default.
- W1549735057 cites W2037472984 @default.
- W1549735057 cites W2041807759 @default.
- W1549735057 cites W2042499223 @default.
- W1549735057 cites W2044202126 @default.
- W1549735057 cites W2044967573 @default.
- W1549735057 cites W2045094976 @default.
- W1549735057 cites W2045618333 @default.
- W1549735057 cites W2049908472 @default.
- W1549735057 cites W2050315976 @default.
- W1549735057 cites W2056662861 @default.
- W1549735057 cites W2058122340 @default.
- W1549735057 cites W2062880871 @default.
- W1549735057 cites W2068354019 @default.
- W1549735057 cites W2069582543 @default.
- W1549735057 cites W2069610895 @default.
- W1549735057 cites W2071726862 @default.
- W1549735057 cites W2073198369 @default.
- W1549735057 cites W2079424193 @default.
- W1549735057 cites W2079524176 @default.
- W1549735057 cites W2081597435 @default.
- W1549735057 cites W2085308487 @default.
- W1549735057 cites W2086935005 @default.
- W1549735057 cites W2088321686 @default.
- W1549735057 cites W2088434378 @default.
- W1549735057 cites W2088929298 @default.
- W1549735057 cites W2089600634 @default.
- W1549735057 cites W2090609518 @default.
- W1549735057 cites W2101958915 @default.
- W1549735057 cites W2105685140 @default.
- W1549735057 cites W2106958371 @default.
- W1549735057 cites W2115568341 @default.
- W1549735057 cites W2124478607 @default.
- W1549735057 cites W2125284466 @default.
- W1549735057 cites W2129028579 @default.
- W1549735057 cites W2132525235 @default.
- W1549735057 cites W2139995889 @default.
- W1549735057 cites W2141484758 @default.
- W1549735057 cites W2146564548 @default.
- W1549735057 cites W2150345533 @default.
- W1549735057 cites W2153815448 @default.
- W1549735057 cites W2170539287 @default.
- W1549735057 cites W2322127112 @default.
- W1549735057 cites W2328718583 @default.