| Title |
Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations / |
| Authors |
Brand, Manuel ; Ahmadzadeh, Karan ; Li, Xin ; Rinkevicius, Zilvinas ; Saidi, Wissam A ; Norman, Patrick |
| DOI |
10.1063/5.0040009 |
| Full Text |
|
| Is Part of |
Journal of chemical physics.. Melville, NY : American institute of physics. 2021, vol. 154, iss. 7, art. no. 074304, p. 1-8.. ISSN 0021-9606. eISSN 1089-7690 |
| Keywords [eng] |
Density functional theory ; Dispersions ; Fullerenes ; Polarization ; Quantum chemistry ; Van der Waals forces |
| Abstract [eng] |
While the anomalous non-additive size-dependencies of static dipole polarizabilities and van der Waals C-6 dispersion coefficients of carbon fullerenes are well established, the widespread reported scalings for the latter (ranging from N-2.2 to N-2.8) call for a comprehensive first-principles investigation. With a highly efficient implementation of the linear complex polarization propagator, we have performed Hartree-Fock and Kohn-Sham density functional theory calculations of the frequency-dependent polarizabilities for fullerenes consisting of up to 540 carbon atoms. Our results for the static polarizabilities and C-6 coefficients show scalings of N-1.2 and N-2.2, respectively, thereby deviating significantly from the previously reported values obtained with the use of semi-classical/empirical methods. Arguably, our reported values are the most accurate to date as they represent the first ab initio or first-principles treatment of fullerenes up to a convincing system size. |
| Published |
Melville, NY : American institute of physics |
| Type |
Journal article |
| Language |
English |
| Publication date |
2021 |
| CC license |
|
