Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water

Document Type: Research Paper


Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran


In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of  for interactions of 5-Fluorouracil Anticancer Drug with theses Nano cones. The percent of change of energy gap (%ΔEg) shows that the complex formation of 5-Fluorouracil with BP nano cone is more suitable


[1]. Dorr, RT, Von-Hoff, DD: Cancer Chemotherapy Handbook, 2nd edn, pp. 27–28. Appleton and Lange, Norwalk (1994).
[2]. Chu, E: Clinical colorectal cancer: ode to 5-fluorouracil. Clin. Colorectal Cancer 6(9), 609 (2007).
[3]. Longley, DB, Harkin, DP, Johnston, PG: 5-fluorouracil: mechanisms of action and clinical strategies. Nat. Rev. Cancer 3(5), 330–338 (May 2003).
[4]. Dresselhaus, MS, Dresselhaus, G, Eklund, PC: Science of Fullerenes and Carbon Nanotubes. Academic Press, San Diego (1996).
[5]. Kong, J, Franklin, NR, Zhou, C, Chapline, M, Peng, G, Cho, SK, Dai, H:Nanotube molecular wires as chemical sensors. Science 287, 622–625 (2000).
[6. Comparison of drug delivery systems: Nanotube and p- Sulphonatocalix[4]arene, by Density Functional Theory, Zare and Shadmani Journal Of Nanostructure in Chemistry 2013, 2013, 3:72.
[7]. S. Iijima, T. Ichihashi, Y. Ando, Pentagons, heptagons and negative curvature in graphite microtubule growth. Nature. 356 (1992) 776–778.
[8]. G. Alfieri, T. Kimoto, Structural stability and electronic properties of SiC nanocones: first-principles calculations and symmetry considerations, Appl Phys Lett. 98 (2011) 123102.
[9]. M. Ge and K. Sattler, Observation of fullerene cones, Chem. Phys. Lett. 220 (1994) 192-196.
[10]. Gillot, J; Bollmann, W; Lux, B (1968). "181. Cigar-shaped conical crystals of graphite". Carbon 6 (2): 237.
[11]. Naess, Stine Nalum; Elgsaeter, Arnljot; Helgesen, Geir; Knudsen, Kenneth D (2009). "Carbon nanocones: wall structure and morphology". Science and Technology of Advanced Materials 10 (6).
[12]. V. Nagarajan, R. Chandiramouli, S. Sriram , P. Gopinath, Quantum chemical studies on the structural and electronic properties of nickel sulphide and iron sulphide nanoclusters, J Nanostruct Chem. 4 (2014) 87-102.
[13]. Nanotube Modeler JCrystal Soft, 2014 software.