caa a22 4500 605513562 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-014-2566-0 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2566-0 Computational study of interaction of alkali metals with C3N nanotubes [Elektronische Daten] [Farzad Molani, Seifollah Jalili, Jeremy Schofield] Interaction of the alkali metals (AMs) like lithium (Li), sodium (Na), and potassium (K) with defective and non-defective (8,0) C3N nanotubes (C3NNT) have been investigated using the first-principles study. In addition to structural properties, we have also studied the electronic properties, charge transfer, and work function of the AM-C3NNT complexes. AMs are adsorbed on hollow sites, regardless of the initial positions. Upon the adsorption of AMs, the structures exhibit semiconducting behavior. Furthermore, interaction of Li atom can be explained by Dewar model, whereas for the other atoms there are different explanations. For all metal adsorbates, the direction of the charge transfer is from adsorbate to adsorbent, because of their high surface reactivity. The results showed that the nanotube with carbon vacancy is the most favorite adsorbent. Our findings also indicated that the enhancement in absolute adsorption energy is in order of Li > K > Na. It is noteworthy that clustering of AM atoms on the nanotubes with and without defects is not expected. It is worthy that C3NNT is a better adsorbent for AM atoms than CNT, graphene, C60, and B80. Springer-Verlag Berlin Heidelberg, 2015 Alkali metal nationallicence C 3N nanotube nationallicence Density functional theory nationallicence Vacancy defect nationallicence Electronic properties nationallicence Molani Farzad Department of Chemistry, Sanandaj Branch, Islamic Azad University, P. O. Box 618, Sanandaj, Iran aut Jalili Seifollah Department of Chemistry, K. N. Toosi University of Technology, P. O. Box 15875-4416, Tehran, Iran aut Schofield Jeremy Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 Saint George Street, M5S 3H6, Toronto, ON, Canada aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-014-2566-0 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/s00894-014-2566-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Molani Farzad Department of Chemistry, Sanandaj Branch, Islamic Azad University, P. O. Box 618, Sanandaj, Iran aut NATIONALLICENCE 700 1- Jalili Seifollah Department of Chemistry, K. N. Toosi University of Technology, P. O. Box 15875-4416, Tehran, Iran aut NATIONALLICENCE 700 1- Schofield Jeremy Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 Saint George Street, M5S 3H6, Toronto, ON, Canada aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894