Table 2.
| (a) calculated values of adsorption energy (Eads), work function (Φ), NBO charge (QNBO) in sulfur and the metal atoms and the adsorption distance (dM-S)a | |||||||
|---|---|---|---|---|---|---|---|
| system | adsorption energy (Eads) | work function (Φ) | Fermi level (Ef) | S-atom QNBO | QNBOonX-atom | adsorption distance(dM-S) | energy gap (Eg) |
| TOU@C59Au (A1) | 6.3129 | –4.33165 | 4.33165 | 0.1115 | 0.5399 | 2.5155 | 3.4605 |
| TOU@C59Hf (H1) | 5.8390 | –4.3055 | 4.3055 | 0.5399 | 0.4070 | 2.7069 | 3.7446 |
| TOU@C59Hg (H2) | 4.4142 | –4.1802 | 4.1802 | 0.7809 | 0.2838 | 2.6018 | 3.6414 |
| TOU@C59Ir (I1) | 6.3797 | –4.0386 | 4.0386 | –0.5605 | 0.9119 | 2.5228 | 3.0692 |
| TOU@C59Os (O1) | 6.0995 | –4.50025 | 4.50025 | –0.5776 | 0.9737 | 2.5005 | 3.9729 |
| TOU@C59Pt (P1) | 10.6648 | –4.9668 | 4.9668 | –0.5039 | 1.2082 | 2.1123 | 1.8996 |
| TOU@C59Re (R1) | 5.9764 | –4.44175 | 4.44175 | –0.5173 | 1.0944 | 2.5192 | 3.9489 |
| TOU@C59W (W1) | 5.1155 | –5.06435 | 5.06435 | –0.2121 | 1.1712 | 2.4419 | 3.8629 |
| (b): comparative works on previously reported physisorption phenomena published articles. | |||
|---|---|---|---|
| S/no. | title | findings | ref. |
| 1 | phosphorene as a template material for physisorption of DNA/RNA nucleobases and resembling of base pairs: A cluster DFT study and comparisons with graphene | a quantum chemistry study was performed to study the interaction of single deoxyribonucleic/ribonucleic acid (DNA/RNA) nucleobases and hydrogen-bonded base pairs onto graphene and reported that all nucleobases are physisorbed onto phosphorene with a decrease trend of G > C > A > T > U with the Eads values of 0.81, 0.63, 0.63, 0.61, and 0.14, respectively. | (34) |
| 2 | DFT studies on the adsorption of CFC over the Cu embedded nitrogen doped graphene | the embedded Cu metal atom interacts weakly with the fullerene atom present in the CFC with adsorption energy values of 11.28, 5.54, 7.07, and 9.25 kcal/mol. | (35) |
| 3 | electronic properties and reactivity of Pt-doped carbon nanotubes | the adsorption of C2H4 on the Pt atom in all of the three Pt-doped SWCNT rods studied (cap-end-doped, cap-doped, and wall-doped) is physisorption with the strongest interaction occurring in the middle of the sidewall of the SWCNT | (36) |
| 4 | A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene | it is inferred that H2S molecule is physisorbed on the heptagonal ring of the fullerene. | (37) |
| 5 | computational study on favipiravir adsorption onto undoped and silicon-decorated C60 fullerenes | they reported that considering various interaction edges of the favipiravir molecule and the binding energies ranging from 16 to 44 kcal/mol in magnitude were calculated | (38) |
a
Previously reported physisorption phenomena.