@article { author = {Nasiri Moghaddam, Tahereh sadat and Nikmaram, Farrokh Roya and Ahmadi, Roya}, title = {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}, journal = {International Journal of New Chemistry}, volume = {4}, number = {3}, pages = {72-77}, year = {2017}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2017.28504}, abstract = {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}, keywords = {BP Nano cone,CSi Nano cone,5-Fluorouracil,Nano Carrier,Solvent,DFT}, url = {https://www.ijnc.ir/article_28504.html}, eprint = {https://www.ijnc.ir/article_28504_9428626a7af5b6fec66c6b799449ca26.pdf} }