Nav: Home

Fullerene compounds made simulation-ready

November 15, 2018

What in the smart nanomaterials world is widely available, highly symmetrical and inexpensive? Hollow carbon structures, shaped like a football, called fullerenes. Their applications range from artificial photosynthesis and nonlinear optics to the production of photoactive films and nanostructures. To make them even more flexible, fullerenes can be combined with added nanostructures. In a new study published in EPJ D, Kirill B. Agapev from ITMO University, St. Petersburg, Russia, and colleagues have developed a method that can be used for future simulations of fullerene complexes and thus help understand their characteristics.

Because of the high affinity to the electron and low rearrangement energy, fullerenes, and C60 in particular, tend to play the role of electron acceptors. Specific polymers can therefore transfer electrons to the core of fullerene C60. For example, the best known donor-acceptor compound involving C60 has been used in photoelectric solar cells. In this study, the authors therefore propose a new model showing variations of the C60 fullerene (in its negative ion form (C60-), neutral form (C60), and positively charged ion form (C60+)) that can be used in molecular dynamics simulations. Particularly, understanding its energy--referred to as electrostatic potential energy, or pseudopotential, which depends on the level of correlation of the molecule with its electrons--can facilitate subsequent studies of these complex compounds.

Agapev and colleagues have developed a model which relies on electronic charge densities that are calculated from scratch. By averaging the total electrostatic potential energy over the entire sphere of the fullerene molecule and their dependency over the distance from the centre of the molecule, the authors provide a model of the energy spread of electrons in the various forms of the fullerene molecules. They demonstrate that the electron correlations, combined with the decrease in electronic density, make the potential energy well for electrons deeper.
-end-
References: Kirill B. Agapev, Ivan I. Vrubel and Roman G. Polozkov, Vadim K. Ivanov (2018), The model of the fullerene C60 and its ions C60+, C60- pseudopotentials for molecular dynamics purposes, Eur. Phys. Jour. D, DOI: 10.1140/epjd/e2018-90229-1

Springer

Related Electrons Articles:

Deceleration of runaway electrons paves the way for fusion power
Fusion power has the potential to provide clean and safe energy that is free from carbon dioxide emissions.
Shining light on low-energy electrons
The classic method for studying how electrons interact with matter is by analyzing their scattering through thin layers of a known substance.
Ultrafast nanophotonics: Turmoil in sluggish electrons' existence
An international team of physicists has monitored the scattering behavior of electrons in a non-conducting material in real-time.
NASA mission uncovers a dance of electrons in space
NASA's MMS mission studies how electrons spiral and dive around the planet in a complex dance dictated by the magnetic and electric fields, and a new study revealed a bizarre new type of motion exhibited by these electrons.
'Hot' electrons don't mind the gap
Rice University scientists discover that 'hot' electrons can create a photovoltage about a thousand times larger than ordinary temperature differences in nanoscale gaps in gold wires.
Electrons used to control ultrashort laser pulses
We may soon get better insight into the microcosm and the world of electrons.
Supercool electrons
Study of electron movement on helium may impact the future of quantum computing.
Two electrons go on a quantum walk and end up in a qudit
There is a variety of physical systems that can be used to implement a separate quantum bit, but significantly less research has been done into systems of several qubits or qudits.
Radiation that knocks electrons out and down, one after another
Researchers at Japan's Tohoku University are investigating novel ways by which electrons are knocked out of matter.
Controlling electrons in time and space
A new method has been developed to control electrons being emitted from metal tips.

Related Electrons Reading:

Best Science Podcasts 2019

We have hand picked the best science podcasts for 2019. Sit back and enjoy new science podcasts updated daily from your favorite science news services and scientists.
Now Playing: TED Radio Hour

Setbacks
Failure can feel lonely and final. But can we learn from failure, even reframe it, to feel more like a temporary setback? This hour, TED speakers on changing a crushing defeat into a stepping stone. Guests include entrepreneur Leticia Gasca, psychology professor Alison Ledgerwood, astronomer Phil Plait, former professional athlete Charly Haversat, and UPS training manager Jon Bowers.
Now Playing: Science for the People

#524 The Human Network
What does a network of humans look like and how does it work? How does information spread? How do decisions and opinions spread? What gets distorted as it moves through the network and why? This week we dig into the ins and outs of human networks with Matthew Jackson, Professor of Economics at Stanford University and author of the book "The Human Network: How Your Social Position Determines Your Power, Beliefs, and Behaviours".