caa a22 4500 605511349 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2778-y doi (NATIONALLICENCE)springer-10.1007/s00894-015-2778-y DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO [Elektronische Daten] [Xueli Zhang, Xuedong Gong] The structures and intramolecular interactions of complexes (FeCNT-CO, FeCNT-NO, NiCNT-CO, and NiCNT-NO) formed by the Fe or Ni doped single-wall carbon nanotube (FeCNT or NiCNT) and gas CO or NO were studied using density functional theory, quantum theory of atom in molecule (QTAIM), and natural bond orbital methods. The adsorption processes of CO and NO on surfaces of FeCNT and NiCNT are chemisorption, energetically favored, exothermic, and spontaneous. High temperature is not good for adsorption. Introducing NO more obviously elongates the distances between Fe/Ni and C atoms and decreases ∠CFe(Ni)C than adding CO. QTAIM analysis shows that the covalent bonding interactions of FeCNT-NO (NiCNT-NO) are stronger than that of FeCNT-CO (NiCNT-CO). NO plays a role of electron acceptor while CO is electron donator in complexes. Electrostatic interaction of FeCNT-NO (NiCNT-NO) is stronger than that of FeCNT-CO (NiCNT-CO). The stronger intramolecular interactions of FeCNT-NO and NiCNT-NO reveal that FeCNT and NiCNT are more effective to adsorb and sense NO than CO. CO and NO considerably change the electronic properties of FeCNT and NiCNT, which is useful for designing sensors for CO and NO. Springer-Verlag Berlin Heidelberg, 2015 Adsorb nationallicence FeCNT and NiCNT nationallicence Intramolecular interaction nationallicence NO and CO nationallicence Sense nationallicence Zhang Xueli Department of Chemistry, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut Gong Xuedong Department of Chemistry, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2778-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2778-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Xueli Department of Chemistry, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut NATIONALLICENCE 700 1- Gong Xuedong Department of Chemistry, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894