Scandium carbides/cyanides in the boron cage: computational prediction of X@B80(X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)
Abstract
As the first study on metal carbide/cyanide boron clusterfullerenes, four novel scandium cluster-containing B80buckyball derivatives, namely Sc2C2@B80, Sc3C2@B80, Sc3CN@B80and Sc3C2CN@B80, were investigated by means of density functional theory computations.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c6cp02884e
Entities
People
- Chang Liu
- Chengchun Tang
- Lanlan Li
- Peng Jin
- Qinghua Hou
- Zhongfang Chen
Organizations
- Hebei University of Technology
- National Natural Science Foundation of China
- National Science Foundation
- School of Materials, University of Manchester
- United States Army
- United States Department of Defense
- University of Puerto Rico
- Yusuf Hamied Department of Chemistry