A Frank-Kasper polyhedral structure of 17-atom vanadium clusters

作者：Li, Xiaojun^*; Li, Shuna; Wang, Ziyi; Yang, Xiaohui^*; Yan, Zhijun

来源：Chemical Physics Letters, 2018, 708: 153-158.

DOI：10.1016/j.cplett.2018.08.024

• Clusters
• Structures
• Electronic properties
• Chemical bonding
• DFT

A distorted Frank-Kasper polyhedral structure (A) as the putative global minimum was identified for the neutral and charged V-17 clusters by using the Monte Carlo basin-hopping algorithm based on semi-empirical Gupta potential and density functional theory calculations. The cationic V-17(+) cluster reproduces well the experimental infrared multiple photon dissociation spectroscopy, and the calculated adiabatic ionization potentials and electron affinities of the A structure are close to its experimental values. It is also found that the shell-closed V-17(+) structure can be stabilized by 20 delocalized 3e-2e and 4 delocalized 6e-2e sigma bonds on the outer shell and 12 delocalized 4e-2e sigma bonds on the inner shell. Our results will inevitably stimulate future theoretical and experimental studies for the design and exploration of largely nanoscale materials.

• 出版日期2018-9-16
• 单位西安邮电大学