Tip Functionalization of Finite Single-Walled Carbon Nanotubes and Its Impact on the Ground and Excited State Electronic Structure

Sharma, Anurag; Gifford, Brendan J.; Kilina, Svetlana

doi:10.1021/acs.jpcc.7b00147

Title: Tip Functionalization of Finite Single-Walled Carbon Nanotubes and Its Impact on the Ground and Excited State Electronic Structure

Journal Article · Tue Mar 28 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b00147· OSTI ID:1480461

^[1]; Gifford, Brendan J. ^[2];

^[2]

North Dakota State Univ., Fargo, ND (United States). Dept. of Civil and Environmental Engineering
North Dakota State Univ., Fargo, ND (United States). Dept. of Chemistry and Biochemistry

We explore the effect of capping of finite (10,5) carbon nanotube (SWCNT) with various functional groups, including methylene, ether, ester, and carboxylic derivatives, having different electron withdrawing/donating properties. Using density functional theory (DFT) and time-dependent DFT (TDDFT), we found that the sp2-hybridization of the bonding atom of the capping groups and the number of such groups plays the predominant role in eliminating optically inactive edge-localized midgap states, while withdrawing/donating properties of the functional groups are less significant. Our calculations show that two sp²-groups, like methylene derivatives, combined with hydrogens are an optimal capping scheme for (10,5) SWCNT to provide the well-opened energy gap, since sp²-groups can be placed relatively far from each other to minimize the dipole moment at the edges, while preserving conjugation of the edge according to the tube chirality. Absorption spectra demonstrate negligible effects of electron donating/withdrawing groups on the lowest optical E11 band. In contrast, the change in the bond order of the capping groups significantly changes optical spectra, resulting in red-shifted and less intensive E₁₁ band when sp³-capping substitutes two sp²-groups. Our findings can be helpful in choosing the functional groups for tuning the optoelectronic properties of SWCNTs. In addition, a complete understanding of the role of tube’s capping allows for using smaller computational models making computations of a wide range of phenomena in SWNTs practical.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1480461

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 15; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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