TY - JOUR
T1 - Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins
T2 - Stability and optoelectronic properties from ab initio calculations
AU - Orellana, Walter
N1 - Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/6/19
Y1 - 2015/6/19
N2 - The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different chiralities were considered. We find that the most stable configurations are those where the CNTs are fully covered by TPPs, exhibiting binding energy of about 2 eV/TPP. The semiconducting CNT-TPP compounds show optical response characterized by a strong absorption associated to the TPP bands, with increasing intensity with the TPP concentration. In addition, molecular dynamic simulations show that the compounds would be stable at temperatures as high as 100°C.
AB - The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different chiralities were considered. We find that the most stable configurations are those where the CNTs are fully covered by TPPs, exhibiting binding energy of about 2 eV/TPP. The semiconducting CNT-TPP compounds show optical response characterized by a strong absorption associated to the TPP bands, with increasing intensity with the TPP concentration. In addition, molecular dynamic simulations show that the compounds would be stable at temperatures as high as 100°C.
UR - http://www.scopus.com/inward/record.url?scp=84935906958&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2015.05.055
DO - 10.1016/j.cplett.2015.05.055
M3 - Article
AN - SCOPUS:84935906958
SN - 0009-2614
VL - 634
SP - 47
EP - 52
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -