Influence of intermolecular interactions on the properties of carbon nanotubes

Abstract

This study is aiming at theoretical and experimental confirmations of the deposition of oligothiophene dyes (OT) on structurally and chemically diverse surfaces of carbon materials, especially carbon nanotubes (CNTs). This study is a contribution to the wide search and design of novel hybrid materials for light-sensitive (dye solar cells) and light-emitting (LEDs) structures. The obtained materials containing OTs embedded in the pores of a carbon matrix were analysed by means of microscopic and spectroscopic techniques as well as low-temperature adsorption of nitrogen, together with an investigation of the surface area by the BET method. Confocal microscopy was employed to confirm the immobilization of oligomers on the surface of CNTs. Raman spectra, XRD and HTEM microscopies allowed to judge the quality of the carbonaceous material and to compare the test material before and after the introduction of OT. Additionally, the elemental content and elemental surface species were determined by means of XPS and combustion elemental analyses. The explanation of thiophene; 2,2 :5 ,2-terthiophene and α-sexithiophene molecular interactions with single wall armchair CNTs was supported by theoretical calculations. In computational investigations, CNTs were modelled by tubules of different sizes, lengths and hydrogenated open ends.

Effective Synthesis of Carbon Hybrid Materials Containing Oligothiophene Dyes

“…The deposition of a dye on the entire surface of the carbon material is especially evident on an inverted background (arrow highlights in Figure 5c,g). Moreover, this dye deposits much better on the activated carbon surface than in our previous studies on carbon nanotubes [3].…”

“…It is now possible to design functional, technologically advanced, and stable materials, which combine the advantages of carbon and organic dyes; this could be pivotal for the development of optoelectronics [1,2]. There is currently great interest in developing new hybrid materials based on various carbon forms, in particular carbon nanotubes [3,4], fullerenes [5,6], graphite [7], graphene [8,9,10], graphene quantum dots [11,12,13], and conducting oligomers or polymers, which potentially can be used in dye-sensitized solar cells (DSSCs) [14,15] or organic light-emitting diode (OLED) displays [16]. In our previous work, we studied the endo- and exohedral hybrid systems of CNT with 2,2’:5’,2”-terthiophene (3T) and α-sexithiophene (6T), both theoretically and experimentally [3].…”

Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

“…Information about DFT calculations for other carbons towards property enhancement has been reported in a number of works in the literature within the last decade [59][60][61]. Oligothiophene dyes (OT) deposition on diverse carbon hybrid materials have been theoretically and experimentally investigated with the aid of potent DFT technique where these authors explained the interfacial interaction at a molecular level for thiophene; 2,2 :5 ,2terthiophene as well as α-sexithiophene with CNTs and established their studies with theoretical DFT modeling/calculations using diverse tubules lengths, sizes, along with hydrogenated open ends [60]. These researchers used OT entities as well as CNT geometry optimization by means of the B97-D/6-31G(d,p) technique.…”

The Importance of Structural Factors for the Electrochemical Performance of Graphene/Carbon Nanotube/Melamine Powders towards the Catalytic Activity of Oxygen Reduction Reaction

“…Graphene and carbon nanotubes have excellent characteristics such as good mechanical [ 1 , 2 ], thermal [ 3 , 4 ], and electrical properties [ 5 , 6 ]. Due to their large specific surface area [ 7 , 8 ], graphene and nanotubes, as well as graphenenanotube networks, are promising materials in such applications as supercapacitors [ 9 , 10 , 11 , 12 ], lithium-ion batteries [ 13 , 14 , 15 , 16 ], lithium-sulfur batteries [ 17 , 18 , 19 ], zinc-air batteries [ 20 , 21 , 22 , 23 ], solar cells [ 24 , 25 ] and fuel cells [ 26 , 27 , 28 , 29 ].…”