Abstract
ABSTRACT The structures, electronic and magnetic attributes of the first row TM@C12N16 clusters have been calculated at the PBE level. The results reveal that the cage structure of C3N4 clusters can be maintained, while the symmetry of C12N16 clusters can be changed by TM encapsulated. TM encapsulated decreases the structural stability of the C12N16 clusters, and Sc@C12N16, V@C12N16, and Co@C12N16 clusters display better structural stability than other TM@C12N16 clusters. The C12N16 clusters display more chemical activity than the C3N4 sheet. TM atoms of TM@C12N16 clusters lose a few electrons (0.037–0.600 |e|), while Co, Cu and Zn atoms acquire 0.054|e|, 0.084 |e| and 0.050 |e|, respectively. Spin densities of the encapsulated TM atoms are degenerated except for Co (0.110 |e|) and Ni (0.029 |e|).
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 callDisclaimer: 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.
