TY - JOUR
T1 - Faceted silicon nanotubes
T2 - Structure, energetic, and passivation effects
AU - Zhao, Mingwen
AU - Zhang, R. Q.
AU - Xia, Yueyuan
AU - Song, Chen
AU - Lee, S. T.
PY - 2007/1/25
Y1 - 2007/1/25
N2 - We report the favorable configurations of double-walled silicon nanotubes (DWSiNTs) with faceted wall surfaces, determined from first-principles calculations. These tubes have higher energetic favorability than the conventionally adopted cylindrical configurations of single-walled silicon nanotubes (SWSiNTs) and compare well with the synthesized silicon nanowires. The hexagonal (h-) and tetrahedral (t-) like structures of these DWSiNTs are almost energetically equivalent, but quite different in their electronic structures. The hydrogen passivation effects on the geometrics and electronic structures of these DWSiNTs are also investigated. © 2007 American Chemical Society.
AB - We report the favorable configurations of double-walled silicon nanotubes (DWSiNTs) with faceted wall surfaces, determined from first-principles calculations. These tubes have higher energetic favorability than the conventionally adopted cylindrical configurations of single-walled silicon nanotubes (SWSiNTs) and compare well with the synthesized silicon nanowires. The hexagonal (h-) and tetrahedral (t-) like structures of these DWSiNTs are almost energetically equivalent, but quite different in their electronic structures. The hydrogen passivation effects on the geometrics and electronic structures of these DWSiNTs are also investigated. © 2007 American Chemical Society.
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U2 - 10.1021/jp066177i
DO - 10.1021/jp066177i
M3 - RGC 21 - Publication in refereed journal
SN - 1932-7447
VL - 111
SP - 1234
EP - 1238
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
IS - 3
ER -