Abstract
First, the minimum energy (geometry optimization DFT-DMol3) is obtained among C48 optimized ring carbon-system, and one non-optimized chitosan copolymer unit. Second, C24 and C9 optimized rings, each one interacting with an optimized chitosan copolymer unit (Ch). With the aim to investigate structural properties, the first case is optimized by applying smearing; and the second without smearing. Two parallel hypothetical carbon chains of 12 carbon atoms, symmetrically arranged are optimized in C24 carbyne ring; and one hypothetical 5 carbon-chain parallel to another 4 carbon-chain end optimized in a cumulene C9-ring. These carbon-ring structures here defined as activated carbons (AC), correspond to big pore size diameter obtained without chemical agent acting on them. Single point calculations are to build potential energy surfaces with GGA-PW91 functional to deal with exchange correlation energies for unrestricted spin, all-electron with dnd basis set. Only in the first case, orbital occupation is optimized with diverse smearing values.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Archives of Organic and Inorganic Chemical Sciences
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
