Band engineering of double-wall Mo-based hybrid nanotubes<xref rid="cpb_27_7_076104_fn1" ref-type="fn">*</xref> <fn id="cpb_27_7_076104_fn1"> <label>*</label> <p>Project supported by the National Key Research and Development Program of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61390501), the National Basic Research Program of China (Grant No. 2013CBA01600), Strategic Priority Research Program (B) of Chinese Academy of Sciences (Grant Nos. XDPB0601 and XDPB08-1), the CAS Pioneer Hundred Talents Program, and Beijing Nova Program, China (Grant No. Z181100006218023).</p> </fn>

Band engineering of double-wall Mo-based hybrid nanotubes* *

Project supported by the National Key Research and Development Program of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61390501), the National Basic Research Program of China (Grant No. 2013CBA01600), Strategic Priority Research Program (B) of Chinese Academy of Sciences (Grant Nos. XDPB0601 and XDPB08-1), the CAS Pioneer Hundred Talents Program, and Beijing Nova Program, China (Grant No. Z181100006218023).

Tao Lei^{1, 2}, Zhang Yu-Yang^{1, 2, 3}, Sun Jiatao^{1, 2}, Du Shixuan^{1, 2, 3, †}, Gao Hong-Jun^{1, 2, 3}

(color online) Electron redistribution in hybrid X-Mo-Y DWNTs. (a) and (e) Electron density difference for the DWNT O-Mo-S(8, 0)@O-Mo-S(20, 0) and the DWNT O-Mo-S(4, 4)@O-Mo-S(10, 10). The red and green areas represent electron accumulation and electron depletion regions, respectively. The isosurface is 0.001 e/Bohr³. (b)–(d) Integrals of electron density difference along the radius direction in three zigzag DWNTs. (f)–(h) Integrals of electron density difference along the radius direction in armchair DWNTs. The black dash lines refer to the positions of the inner atoms of the outer tubes and the outer atoms of the inner tubes.