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Electronic structures of solids made of C20 clusters.
- Source :
- AIP Advances; 2017, Vol. 7 Issue 2, p025103-1-25103-8, 8p, 4 Charts, 1 Graph
- Publication Year :
- 2017
-
Abstract
- By performing first-principles calculations based on the density functional theory, we have investigated the optimized structures, cohesive energies and electronic properties of crystalline solids made of C<subscript>20</subscript> clusters. A very interesting result is found from the optimized diamond structure made of C<subscript>20</subscript>’s, where the dimered C<subscript>20</subscript> clusters, i.e., (C<subscript>20</subscript>)<subscript>2</subscript> dimmers, are formed. Such (C<subscript>20</subscript>)<subscript>2</subscript> dimers are then condensed by weak van der Waals interaction between them, leading to the formation of a molecular solid. We also found that one-dimensional molecular solid could be formed when C<subscript>20</subscript> clusters are head to head. Results on C<subscript>20</subscript> clusters arranged in the two-dimensional graphene structure and in fcc structure both show that there are significant coalescences of neighboring C<subscript>20</subscript> fullerenes, leading to metallic characters for both the graphene and fcc structures. [ABSTRACT FROM AUTHOR]
- Subjects :
- FULLERENES
ELECTRONIC structure
VAN der Waals forces
Subjects
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 7
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- AIP Advances
- Publication Type :
- Academic Journal
- Accession number :
- 121555826
- Full Text :
- https://doi.org/10.1063/1.4976331