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Updated: Aug 10, 2026

Synthesis and Functionalization of Nitrogen-doped Carbon Nanotube Cups with Gold Nanoparticles as Cork Stoppers
Published on: May 13, 2013
Geometries and electronic properties of carbon-nitrogen clusters C8N4 and C8N4+/-
1College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, PR China. xlzhu@njut.edu.cn
Abstract:
The geometry optimization and frequency analysis for the low-lying electronic states of C(8)N(4) and its ions are performed at the DFT/6-31G(d) level. Their energies are calibrated at the CCSD(T)/6-31G(d) level of theory. Ionization energy, electron affinity, binding energy of C(8)N(4), and anion photoelectron spectra of C(8)N(4)(-) are provided at the CCSD(T)/6-31G(d) level. Mulliken populations, leading configurations, bond orders, and compositions of molecular orbitals are used to examine the bonding characteristics in the low-lying electronic states of C(8)N(4) and its ions. It is surprising to find that the ground state of C(8)N(4) is the open shell (5)A(1) state. Interestingly for the low-lying electronic states of C(8)N(4) and its ions, their structures significantly corrugated, which may be caused by their larger [N]/([N]+[C]) ratios. In addition, the similarities and differences between C(8)N(4) and C(10)N(2)(II) are analyzed and discussed.
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