Computational studies of small (AlP)N clusters |
| |
Authors: | Antonietta Tomasulo Mushti V Ramakrishna |
| |
Institution: | 1. The Department of Chemistry, New York University, New York, NY, 10003-6621, USA
|
| |
Abstract: | We have carried out extensive LDA calculations to investigate the structures of small (AlP)N clusters.We find that the polarity of the Al-P bond has a significant effect on the cluster geometries and that the need to minimize electrostatic repulsion between relatively diffuse lone pair electrons on phosphorous atoms is a dominant energetic consideration in the structural arrangement. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|