PCCP Blog

Take a look at this week’s HOT articles, which are free to access for a limited time:

A primer on the synthesis, water-solubilization, and functionalization of quantum dots, their use as biological sensing agents, and present status
Christina Marie Tyrakowski and Preston Todd Snee
DOI: 10.1039/C3CP53502A, Perspective

Hydrogen defects in tetragonal ZrO2 studied using density functional theory
Mostafa Youssef and Bilge Yildiz
DOI: 10.1039/C3CP54153C, Paper

Mode-specific vibrational relaxation of photoexcited guanosine 5′-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study
Yuyuan Zhang, Roberto Improta and Bern Kohler
DOI: 10.1039/C3CP53815J, Paper

The binding mechanisms of intrinsically disordered proteins
Jakob Dogan, Stefano Gianni and Per Jemth
DOI: 10.1039/C3CP54226B, Perspective

Take a look at this week’s HOT articles, which are free to access for a limited time:

Electrochemistry at nanometer-sized electrodes
Shengli Chen and Yuwen Liu
DOI: 10.1039/C3CP53773K, Perspective

Nanoscale resolution scanning thermal microscopy using carbon nanotube tipped thermal probes
Peter D. Tovee, Manuel E. Pumarol, Mark C. Rosamond, Robert Jones, Michael C. Petty, Dagou A. Zeze and Oleg V. Kolosov
DOI: 10.1039/C3CP53047G, Paper

Take a look at this week’s HOT article, which is free to access for a limited time:

Electrochemical studies of silver nanoparticles: a guide for experimentalists and a perspective
Kristina Tschulik, Christopher Batchelor-McAuley, Her-Shuang Toh, Emma J. E. Stuart and Richard G. Compton
DOI: 10.1039/C3CP54221A, Perspective

Take a look at this week’s HOT article, which is free to access for a limited time:

High-resolution anion photoelectron spectra of TiO2−, ZrO2−, and HfO2− obtained by slow electron velocity-map imaging
Jongjin B. Kim, Marissa L. Weichman and Daniel M. Neumark
DOI: 10.1039/C3CP54084G, Paper

A conformational factorisation approach for estimating the binding free energies of macromolecules
Kenji Mochizuki, Chris S. Whittleston, Sandeep Somani, Halim Kusumaatmaja and David J. Wales
DOI: 10.1039/C3CP53537A, Paper

Detection of a charge-separated catalyst precursor state in a linked photosensitizer-catalyst assembly
Anusree Mukherjee, Oleksandr Kokhan, Jier Huang, Jens Niklas, Lin X. Chen, David M. Tiede and Karen L. Mulfort
DOI: 10.1039/C3CP54420F, Paper

Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach
Amber Mace, Kari Laasonen and Aatto Laaksonen
DOI: 10.1039/C3CP52821A, Paper

There can be no doubt that fullerene research is both interesting and varied; we have created carbon nanotubes from them, we can put things inside them, they have diverse medical uses, and recently evidence has been presented suggesting that they are found in space.  In this paper, Raggi et al. take a computational approach to investigate the dielectric properties of C₆₀, the smallest of the fullerene family, and the first to be predicted and discovered.

The results of their study are quite striking. They found that by varying the distance between the fullerene and the point charge, the surface charge density of C₆₀ can be manipulated. In other words, they predict that one could selectively polarise a fullerene molecule to a greater or lesser extent. They were also able to predict the separation parameters necessary in order to achieve this, including identifying the tipping point at which the charge distribution is expressed as a purely positive hemisphere and a purely negative hemisphere.

This study has important implications for future studies into fullerenes as it demonstrates that assuming a uniform surface charge density can only be valid above a certain threshold separation from the point charge. As well as being important to the understanding of fullerene-ion collisions, this new insight could potentially lead towards an understanding of fullerene fission mechanisms.

by Victoria Parkes

Read the full details of this exciting research in PCCP:

Surface-charge distribution on a dielectric sphere due to an external point charge: examples of C₆₀ and C₂₄₀ fullerenes
Gerardo Raggi, Anthony J. Stace and Elena Bichoutskaia
DOI: 10.1039/C3CP53522C

Take a look at this week’s HOT article, which is free to access for a limited time:

Oxidation of gas-phase hydrated protonated/deprotonated cysteine: how many water ligands are sufficient to approach solution-phase photooxidation chemistry?
Fangwei Liu, Rifat Emre, Wenchao Lu and Jianbo Liu
DOI: 10.1039/C3CP53736F, Paper