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Electronic structure calculations of carbon nanohorns for their chemical state analysis using soft X‐ray spectroscopy
Author(s) -
Amano Taiji,
Muramatsu Yasuji
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22040
Subject(s) - electronic structure , chemistry , atomic orbital , carbon fibers , spectroscopy , soft x ray emission spectroscopy , population , molecular orbital , density functional theory , crystallography , hexagonal crystal system , atomic physics , computational chemistry , molecular physics , molecule , electron , materials science , physics , organic chemistry , quantum mechanics , demography , sociology , composite number , composite material , time resolved spectroscopy
The electronic structure of carbon nanohorns (CNHs) was calculated by the discrete variational ‐Xα molecular orbital method to analyze the electronic structure and/or chemical state using soft X‐ray spectroscopy. Five isomers of CNH, C 115 H 25 , C 158 H 26 , C 135 H 21 , C 102 H 16 , and C 118 H 16 , were successfully modeled. Slight differences in the electronic structure between the hexagonal and pentagonal rings of the CNH models can be understood from the orbital population, net charge, and bond overlap population. The calculated density of states in the C2p orbitals can be used for spectral analysis of soft X‐ray emission and absorption in the C K region of CNH. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2008