Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 17, Pages 11610-11615Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp06169e
Keywords
-
Funding
- National Natural Science Foundation of China [21373130, 21573138]
- Key Research Project of Xinzhou Teachers' University [XK201303]
- State Key Laboratory of Quantum Optics and Quantum Optics Devices [KF201402]
- Shanxi University
Ask authors/readers for more resources
Based on extensive global-minimum searches and first-principles electronic structure calculations, we present the viability of an endohedral metalloborospherene C-s Ca@B-38 (1) which contains a C-s B-38(2-) (2) dianion composed of interwoven boron double chains with a sigma + pi double delocalization bonding pattern, extending the B-n(q) (q = n - 40) borospherene family from n = 39-42 to n = 38. Transition metal endohedral complexes C-s M@B-38 (M = Sc, Y, Ti) (3, 5, 7) based on C-s B-38(2-) (2) are also predicted.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
