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Volumn 122, Issue 3, 2005, Pages

Ab initio-based intermolecular carbon-carbon pair potentials for polycyclic aromatic hydrocarbon clusters

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DIMERS; C-H BOND; EQUILIBRIUM INTERLAYERS; TWO-LAYER GRAPHITE;

EID: 22944435557     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1845432     Document Type: Article
Times cited : (16)

References (27)
  • 14
    • 22944488726 scopus 로고    scopus 로고
    • See Refs. 8 and 9 for a detailed account of computational method
    • See Refs. 8 and 9 for a detailed account of computational method.
  • 15
    • 22944465927 scopus 로고    scopus 로고
    • note
    • Because the carbon-carbon covalent bond lengths of polycyclic aromatic hydrocarbons are not identical, varying from 1.39 to 1.45 Å, we measured the deviation from the directly overlapping positions of the carbon atoms of the two planes. The reference carbon atom was selected as the one located at the center of the cluster, but the error due to the bond length difference was always smaller than 0.1 Å, which was our scanning resolution in lateral directions.
  • 19
    • 0037010001 scopus 로고    scopus 로고
    • *(0.25) level calculation is known to be efficient for aromatic stacking interactions, yielding 75%-90% of the intermolecular correlation stabilization. The PAH clusters considered in this work are too large for a more sophisticated ab initio method, such as CCSD(T), with current computational resources. See P. Hobza and J. Šponer, J. Am. Chem. Soc. 124, 11802 (2002).
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 11802
    • Hobza, P.1    Šponer, J.2
  • 21
    • 22944473485 scopus 로고    scopus 로고
    • note
    • There are interactions that are present in the PAH clusters but absent in graphite, including the van der Waals interaction between interlayer carbon and hydrogen atoms and the quadrupole-quadrupole moment interaction due to the polarization of carbon-hydrogen covalent bond. The relative importance of these interactions decreases as the size of the PAH increases, becoming totally negligible in the limit of graphite.
  • 27
    • 22944461593 scopus 로고    scopus 로고
    • note
    • 2/4A.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.