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The equilibrium geo...
The equilibrium geometry of A@C60 : A test case for conventional density functional theory
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- Ma, Yong (author)
- KTH,Teoretisk kemi och biologi
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- Ai, Yuejie (author)
- North China Electric Power University, Beijing, China
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- Song, Xiuneng (author)
- KTH,Teoretisk kemi och biologi
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- Wang, Chuankui (author)
- Shandong Normal University
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- Luo, Yi, 1965- (author)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- Elsevier BV, 2014
- 2014
- English.
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In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 591, s. 312-316
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Potential energy surfaces (PESs) along the reaction pathway towards the center of CC bond between two six membered rings for ten different endohedral fullerenes A@C60 (A = H, C, O, S, N, P, He, Ne, Ar, Kr) have been studied by density functional theory (DFT) and Hartree-Fock (HF) method. The results show that no suitable method can consistently describe the interaction between atom A and carbon cage. The dispersion corrected DFT methods fail to describe the equilibrium geometry and PES of the complexes with light atoms. Nevertheless, the inclusion of the dispersion stabilizes the system as reflected by interaction energies (IEs) between atom A and C60.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Carbon cages
- Endohedral fullerene
- Equilibrium geometries
- Hartree-Fock methods
- Interaction energies
- Light atoms
- Reaction pathways
- Six-membered rings
Publication and Content Type
- ref (subject category)
- art (subject category)
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