Physics – Condensed Matter – Materials Science
Scientific paper
2006-12-18
Physics
Condensed Matter
Materials Science
12 pages, 4 figures
Scientific paper
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of electron charge centres" or DECC) which can be easily evaluated and interpreted, providing information about electronic structure in real space. Its utility is illustrated by application to a large variety of insulators, metals and molecules, treated here within the framework of density functional theory. The DECC is shown to provide a precise and compact description of bonding. Unshared-electron (ionic) and shared-electron (covalent, metallic) bonds are shown to present clearly distinct signatures: the former are uni-centred while the latter are $n$-centred (n > 1). Moreover, the charge contained in the DECC peaks gives either the ionic charge or the number of shared electrons, which is an even integer for covalent bonds. One obtains revealing insight into the microscopic chemical origins of macroscopic phenomena such as ferroelectricity in PbTi0$_3$ and the anomalous mechanical behaviour of bulk Al relative to that of Cu.
Bhattacharjee Joydeep
Narasimhan Shobhana
Waghmare Umesh V.
No associations
LandOfFree
Distribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Distribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Distribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-314714