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Size-dependent pola...
Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations
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- Brand, Manuel (författare)
- KTH,Teoretisk kemi och biologi,Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden.
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- Ahmadzadeh, Karan (författare)
- KTH,Teoretisk kemi och biologi,Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden.
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- Li, Xin (författare)
- KTH,Parallelldatorcentrum, PDC,Teoretisk kemi och biologi,Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden.
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- Rinkevicius, Zilvinas (författare)
- KTH,Teoretisk kemi och biologi,Department of Physics, Faculty of Mathematics and Natural Sciences, Kaunas University of Technology, LT-51368 Kaunas, Lithuania
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- Saidi, Wissam A. (författare)
- Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA.
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- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi,Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden.
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(creator_code:org_t)
- AMER INST PHYSICS, 2021
- 2021
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AMER INST PHYSICS. - 0021-9606 .- 1089-7690. ; 154:7
- Relaterad länk:
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https://doi.org/10.1...
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https://aip.scitatio...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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