Journal
RUSSIAN CHEMICAL BULLETIN
Volume 61, Issue 9, Pages 1673-1680Publisher
SPRINGER
DOI: 10.1007/s11172-012-0232-1
Keywords
diamond-like structures; supertetrahedrane; supertetraborane; supertetracar-boranes; stereochemical nonrigidity; adamantane; superadamantane; quantum chemical calculations; density functional theory method; perturbation theory; coupled cluster method
Categories
Funding
- Russian Foundation for Basic Research [10-03-00332]
- Council on Grants at the President of the Russian Federation (Program for State Support of Leading Scientific Schools of the Russian Federation) [NSh-927.2012.3]
Ask authors/readers for more resources
Novel stable structures, viz., supertetrahedrane (C104H32), supertetraborane (B104H32), and mixed supertetracarboranes (B64C40H32 and B40C64H32), derived by substituting for carbon atoms in the diamond lattice by tetrahedra C-4 and B-4, respectively, and being supermolecular models of the corresponding carbon and boron crystalline structures were studied by the DFT B3LYP/6-311+G** method. The low difference in energies of the frontier orbitals indicate semiconduction properties of these compounds. The carbon-carbon, boron-boron, and carbon-boron bonds in the studied compounds are shorter than in diamond and in the borane or carboranes systems, respectively. Along with the calculated vibrational spectra, this indicates that their mechanical properties are similar to those of diamond. However, a considerably low density of these compounds shows their high potential possibility of applying them in aerospace technology.
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