caa a22 4500 445865164 CHVBK 20180317145455.0 cr unu---uuuuu 170323e20111001xx s 000 0 eng 10.1140/epjd/e2011-20280-3 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20280-3 Cluster modeling of three types of double-walled armchair silicon carbide nanotubes [Elektronische Daten] [K. Adhikari, A. Ray] A systematic study of three types of armchair double-walled SiC nanotubes (DWNT) (n,n)@(m,m) (3≤n≤6; 7≤m≤12) using the finite cluster approximation is presented. The geometries of the tubes have been spin optimized using the hybrid functional B3LYP (Becke's three-parameter exchange functional and the Lee-Yang-Parr correlation functional) and the all electron 3-21G* basis set. The study indicates that the stabilities of the double-walled SiC nanotubes are of the same order as those of single-walled SiC nanotubes suggesting the possibility of experimental synthesis of both single-walled and double-walled SiC nanotubes. The binding energy per atom or the cohesive energy of the double-walled nanotubes depends not only on the number of atoms but also on the coupling of the constituent singlewalled nanotubes and their types. A study of the binding energies, Mulliken charges, density of states and HOMO-LUMO gaps has been performed for all nanotubes from (n,n)@(n+3,n+3) to (n,n)@(n+6,n+6) (n=3−6). Type2 DWNTs do not preserve the coaxial geometry when the difference in the chirality of the outer and inner tubes is 5 or less. For type3, this occurs when the chirality difference is 4 or less. The gaps of types2 and3 DWNTs are lower than those of the corresponding single-walled nanotubes and are significantly less than those of type1 DWNTs. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Adhikari K. Department of Physics, University of Texas at Arlington, TX 76019, Arlington, US aut Ray A. Department of Physics, University of Texas at Arlington, TX 76019, Arlington, US aut The European Physical Journal D Springer-Verlag 64/2-3(2011-10-01), 353-363 1434-6060 64:2-3<353 2011 64 10053 https://doi.org/10.1140/epjd/e2011-20280-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20280-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Adhikari K. Department of Physics, University of Texas at Arlington, TX 76019, Arlington, US aut NATIONALLICENCE 700 1- Ray A. Department of Physics, University of Texas at Arlington, TX 76019, Arlington, US aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 64/2-3(2011-10-01), 353-363 1434-6060 64:2-3<353 2011 64 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer