Abstract
A stable pentagonal icositetrahedron Pd6C32 with O symmetry has been predicted using ab initio calculations. Stabilities and electronic properties of the Pd6C32 cage were determined. The calculated vibrational frequencies of Pd6C32 range from 81.6 cm−1 to 1386.7 cm−1, with no imaginary frequency components, indicating its dynamic stability. When the molecular dynamics simulation temperature reaches 1300 K, the Pd6C32 molecule can maintain the initial topological structure. The comprehensive examination of the natural bond orbital (NBO) indicates that the C-Pd bond can be characterized as a σ bond formed by two-center two-electron (2c-2e), while the Pd atoms exhibit characteristics associated with d orbitals. The hollow cavity within Pd6C32 can serve as a suitable host for accommodating various atoms or molecules, thereby highlighting the advantages of investigating embedded fullerenes.
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.
