TY - JOUR
T1 - Structure, stability and electronic properties of composite Mo 1-xNbxS2 nanotubes
AU - Ivanovskaya, V. V.
AU - Heine, T.
AU - Gemming, S.
AU - Seifert, G.
N1 - Copyright:
Copyright 2006 Elsevier B.V., All rights reserved.
PY - 2006/7
Y1 - 2006/7
N2 - The effect of Mo → Nb substitution on the electronic structure of MoS2 nanotubes has been investigated using the density functional tight binding method (DFTB). It has been found that composite Mo 1-xNbxS2 nanotubes (with Nb contents of 5, 10 and 25 at%) are more stable than the corresponding pure tubes, especially for larger tube diameters. The defect-formation energy indicates that the most stable dopant arrangement is a NbS2 stripe along the tube direction. However, entropy effects may favor a random arrangement of Nb dopant atoms at high temperatures in the tubes with a larger diameter. All of the studied Mo1-xNbxS2 nanotubes have metallic properties, independent of their chirality, diameters and ordering type of substitutional atoms.
AB - The effect of Mo → Nb substitution on the electronic structure of MoS2 nanotubes has been investigated using the density functional tight binding method (DFTB). It has been found that composite Mo 1-xNbxS2 nanotubes (with Nb contents of 5, 10 and 25 at%) are more stable than the corresponding pure tubes, especially for larger tube diameters. The defect-formation energy indicates that the most stable dopant arrangement is a NbS2 stripe along the tube direction. However, entropy effects may favor a random arrangement of Nb dopant atoms at high temperatures in the tubes with a larger diameter. All of the studied Mo1-xNbxS2 nanotubes have metallic properties, independent of their chirality, diameters and ordering type of substitutional atoms.
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U2 - 10.1002/pssb.200541506
DO - 10.1002/pssb.200541506
M3 - Article
AN - SCOPUS:33745937722
VL - 243
SP - 1757
EP - 1764
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
SN - 0370-1972
IS - 8
ER -