Affiliation:
1. Bhabha Atomic Research Centre
2. The Maharaja Sayajirao University of Baroda
Abstract
Abstract
Employing the quantum computational approach by using the Density Functional Theory along with GGA exchange correlation functional, we have investigated the structural, electronic, and optical properties of Cyclo-18 ring containing 18 sp hybridized carbon atoms and substituted cyclo C17X (X = B, N, and Li) ring. The cyclo-18 ring has two opposite π electron system that can be organized as a D9h pollyene and D18h cumulene form. Our computational simulations suggest that D9h pollyene structure is minimum energy structure. The stability of the system has been discussed by analyzing HOMO-LUMO gap; quadrupole moments, and higher multipole moments. Pure C18 system exhibits semiconductor in nature whereas doping can tune both electronic and optical properties. There is an enhancement in optical absorption in the visible region due to doping which makes the system suitable for photo-catalytic applications. Interestingly, there is a red shift in the UV-V spectra due to doping.
Publisher
Research Square Platform LLC
Reference71 articles.
1. Hawking, S., Mlodinow, L.: The Apparent Miracle, Grand Design, In The Grand Design. Bantam Press (2010)
2. Smit, W.A., Bochkov, A.F.: R.Caple, Organic Synthesis, the Science behind the Art Mir Moscow, ; pp. 48–52. In Russian. (2001)
3. Tavano, C.L., Donohue, T.J.: Curr. Opin. Microbiol. 9, 625–631 (2006)
4. Flatt, J.P.: Am. J. Clin. Nutr. 61, 952–S959 (1995)
5. von Helden, G., Gotts, N.G., Bowers, M.T.: Nat. Lond. 60, 60 (1993)