Fullerene-based one-dimensional crystalline nanopolymer formed through topochemical transformation of the parent nanowire

Abstract

Large-scale practical applications of fullerene (C 60 ) in nanodevices could be significantly facilitated if the commercially-available micrometer-scale raw C 60 powder were further processed into a one-dimensional (1D) nanowire-related polymer displaying covalent bonding as molecular interlinks and resembling traditional important conjugated polymers. However, there has been little study thus far in this area despite the abundant literature on fullerene. Here we report the synthesis and characterization of such a C 60 -based nanowire polymer, (-C 60 TMB-) n , where TMB=1,2,4-trimethylbenzene, which displays a well-defined crystalline structure, exceptionally large length-to-width ratio and excellent thermal stability. The material is prepared by first growing the corresponding nanowire through a solution phase of C 60 followed by a topochemical polymerization reaction in the solid state. Gas chromatography, mass spectrometry and 13 C nuclear magnetic resonance evidence is provided for the nature of the covalent bonding mode adopted by the polymeric chains. Theoretical analysis based on detailed calculations of the reaction energetics and structural analysis provides an in-depth understanding of the polymerization pathway. The nanopolymer promises important applications in biological fields and in the development of optical, electrical, and magnetic nanodevices. * Electronic address: jg201@cam.ac.uk, ilia@fias.uni-frankfurt.de 2

Thermally induced morphological transition of silver fractals

“…The fundamental questions addressed by these studies concern issues of the interplay and balance governing the bulk and surface contributions to the energetics of materials, their morphological stability, and the relaxation dynamics in non‐equilibrium complex systems. This knowledge has important technological applications concerning the formation and control of materials with tailored properties, such as nanowires , thin films , and other surface supported structures.…”

MesoBioNano explorer—A universal program for multiscale computer simulations of complex molecular structure and dynamics

“…Single CPU calculations are typically limited with up to ∼ 100,000 atoms, a constrain imposed by available processor speed and computer memory: it is difficult to study large molecular assemblies on a single CPU because the simulation time is expected to be significantly larger than in the case of parallel calculations. However, many scientific problems often do not require huge molecular systems, for example, studying mechanisms of atomic cluster formation,[18, 20, 21] stability of patterns on surface,[28–30] self‐assembly of composite nanocrystals and nanowires,[24–27] phase transition in polypeptide chains,[57–60] and many others. In these cases, one can do computations on a single processor in a reasonable time.…”

“…In particular, MBN Explorer is suited to compute the system's energy, to optimize molecular structures, as well as to explore the molecular and random walk dynamics. MBN Explorer allows to use a broad variety of interatomic potentials, to model different molecular systems, such as atomic clusters,[18–21] fullerenes, nanotubes,[22] polypeptides, proteins,[23] composite systems,[24–27] nanofractals,[28–30] and so forth.…”

“…">MBN Explorer allows to flexibly group particles in the system into rigid fragments, thereby significantly reducing the number of dynamical degrees of freedom, in the system. This algorithm is especially useful in studying of molecular dynamics of systems, consisting of large interacting building molecules, for example, fullerene‐based nanowires[24–27] or proteins. The dynamics of rigid molecules is an important feature of MBN Explorer, as the existing molecular dynamics codes usually do not allow to group atoms in rigid blocks in a user‐friendly manner.…”

Studying chemical reactions in biological systems with MBN Explorer: implementation of molecular mechanics with dynamical topology

“…It is suitable for classical molecular dynamics (MD), Monte Carlo [12][13][14][15][16] and relativistic dynamics simulations [17][18][19][20] of a large range of molecular systems, such as nano- [21,22] and biological systems, nanostructured materials [23,24], composite/hybrid materials [25][26][27][28], gases, liquids, solids and various interfaces [29,30], with the sizes ranging from atomic to mesoscopic. Among other applications, MBN Explorer can be used to simulate thermo-mechanical damage of a biological medium, e.g.…”