Interaction of Au Atom on Single Walled Carbon Nanotube: A Density Functional Study
Keywords:
DFT, SWCNT, Adsorption, Au Atom.Abstract
The interaction of Au atom on Single Walled Carbon Nanotube (8, 0) (SWCNT) has been studied using first principal of Density Functional Theory (DFT). In this study we found structural change in surface geometry of SWCNT and electronic variation in its semiconducting nature. To interpret these properties, we performed geometry optimization of pristine SWCNT and Au- SWCNT system for four different sites. Then we performed calculation for band structure (BS), density of state (DOS) and Mulliken population analysis with DMol3 code. Au atom is found chemisorbed on SWCNT on atomic site by binding distance 2.7 Ã… where it is physisorbed for all other sites by binding distance 2.99 Ã… at axial, 2.96-3.102 Ã… at chiral and 3.663-3.520 Ã… at hexagon respectively. The bond angles between C - C - C bonds were ranging from116â° to 119.5â° which is less than 120â° indicates trigonal structure of bonding and prefers sp2 hybridization . Thus the properties of SWCNT can be modified by the adsorbed Au adatom by minute variation in semiconducting nature and surface geometry.
References
- L. V. Radushkevich and V. M. Lukyanovich,Zh. Fizich. Khim. (in Russian) 26,88 (1952).
- P. A. Tesner and A. I. Echeistova,Doklady Akad. Nauk USSR 87,1029 (1952)
- W. R. Davis,R. J. Slawson,and G. R. Rigby,Nature 171,756 (1953).
- L. J. E. Hofer,E. Sterling,and J. T. McCartney,J. Phys. Chem. 59,1153 (1955).
- P. L. Walker,J. F. Rakszawski,and G. R. Imperial,J. Phys. Chem. 63,133 (1959).
- T. Baird,J. R. Fryer,and B. Grant,Nature 233,329 (1971).
- T. Baird,J. R. Fryer,and B. Grant,Carbon 12,591 (1974).
- R. T. K. Baker,M. A. Barber,P. S. Harris,F. S. Feates,and R. J. Waite,J. Catalysis 26,51 (1972).
- R. T. K. Baker,P. S. Harris,R. B. Thomas,and R. J. Waite,J. Catalysis 30,86 (1973).
- R.T. K. Baker and R. J. Waite,J. Catalysis 37,101 (1975).
- T. Koyama,M. Endo,and Y. Onuma,Jpn. J. Appl. Phys. 11,445 (1972).
- A. Oberlin,M. Endo,and T. Koyama,J. Cryst. Growth 32,335 (1976).
- R. T. K. Baker and P. S. Harris,Chemistry and Physics of Carbon,edited by P. L. Walker and P. A. Thrower,Marcel Dekker,NY (1978),Vol. p. 83.
- R. T. K. Baker,Carbon 27,315 (1989).
- M. Endo,Chemtech 18,568 (1988).
- M. S. Dresselhaus,G. Dresselhaus,K. Sugihara,I. L. Spain,and H. A. Goldberg,Graphite Fibers and Filaments,Springer-Verlag,Berlin (1988).
- J. S. Speck,M. Endo,and M. S. Dresselhaus,J. Cryst. Growth 94,834 (1989).
- S. Iijima,Nature 354,56 (1991)
- Surface complexation modeling of Sr(II) and Eu(III) adsorption onto oxidized multiwall carbon nanotubes " (Chang lun Chen,Jun Hu,Di Xu,Xiaoli Tan,Yuedong Meng,Xiangke Wang ,2008,p.33???41)
- "Generalized gradient approximation for the relativistic exchange-only energy functional"(E. Engel,S. Keller, and R. M. Dreizler,1996,p.1367)
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