. 2023 Jan 11;23(2):652–658. doi: 10.1021/acs.nanolett.2c04497

Table 1. Calculated Static Lattice Constants (in Å) and Cohesive Energies E_c (in eV/atom) of qTP1, qTP2, and qHP C₆₀ Monolayers, 1D qTP C₆₀ Chain, and 0D C₆₀ Molecule^a.

phase	a	b	E_c
2D qTP1	10.491	9.063	–9.2582
	(10.522)	(9.090)
2D qTP2	9.097	9.001	–9.2587
	(9.132)	(9.031)
2D qHP	15.848	9.131	–9.2465
	(15.896)	(9.162)
1D	9.062		–9.2579
	(9.098)
0D			–9.2564

The cohesive energy is defined as E_c = E_tot/N – E_isolated, where E_tot is the total energy of the crystal, N is the number of atoms in the unit cell, and E_isolated is the total energy of an isolated carbon atom. The room-temperature lattice constants calculated under the quasi-harmonic approximation are also shown in parentheses for comparison.

Table 1. Calculated Static Lattice Constants (in Å) and Cohesive Energies Ec (in eV/atom) of qTP1, qTP2, and qHP C60 Monolayers, 1D qTP C60 Chain, and 0D C60 Moleculea.

Table 1. Calculated Static Lattice Constants (in Å) and Cohesive Energies E_c (in eV/atom) of qTP1, qTP2, and qHP C₆₀ Monolayers, 1D qTP C₆₀ Chain, and 0D C₆₀ Molecule^a.