Published March 2019
| Version v1
Journal article
XANES analyses using the first principle calculations of polycyclic aromatic hydrocarbon (PAH) for modeling of polycyclic structures
Creators
- 1. University of Hyogo, Graduate School of Engineering, Himeji, Hyogo (Japan)
Description
To analyze correlation between the condensed structure and C K-XANES of polycyclic aromatic hydrocarbon (PAH), C K-XANES of various PAHs were measured and analyzed by using the first principle calculations. It was clarified that there is correlation between the local condensed structures and C K-XANES in PAH. Such correlation between will be useful for predicting the condensed structure in carbon black from C K-XANES. (author)
Abstract (Japanese)
CK端XANESによる黒鉛系炭素材料の局所構造解析技術の開発を目的として,炭素六角網面の基盤となる縮合多環芳香族化合物に着目し,CK端XANESを測定するとともに,第一原理計算のCASTEPで計算XANESを算出して両者を詳細に比較した.そして,縮合多環芳香族化合物の局所構造とCK端XANESとの相関を調べた.第一原理計算CASTEPで算出した計算XANESを局所構造パターンごとに列挙し比較した結果,局所構造とCK端XANESには明確な相関があることを確認した.この相関を使えば黒鉛系炭素の局所構造を予測できる可能性が示唆された.(著者)Additional details
Additional titles
- Original title (Japanese)
- 第一原理計算による縮合多環芳香族のCK端XANES解析と縮合パターンのモデル化
Publishing Information
- Journal Title
- X-sen Bunseki No Shinpo
- Journal Volume
- 50
- Series
- 雑誌名:X線分析の進歩
- Journal Page Range
- p. 321-338
- ISSN
- 0911-7806
INIS
- Country of Publication
- Japan
- Country of Input or Organization
- Japan
- INIS RN
- 54093378
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- ABSORPTION SPECTROSCOPY; CARBON BLACK; CHEMICAL STATE; CORRELATIONS; DENSITY OF STATES; INTERMOLECULAR FORCES; MOLECULAR ORBITAL METHOD; NAPHTHALENE; PYRENE; SOFT X RADIATION; SYNCHROTRON RADIATION
- Descriptors DEC
- AROMATICS; BREMSSTRAHLUNG; CALCULATION METHODS; CARBON; ELECTROMAGNETIC RADIATION; ELEMENTS; HYDROCARBONS; IONIZING RADIATIONS; NONMETALS; ORGANIC COMPOUNDS; POLYCYCLIC AROMATIC HYDROCARBONS; RADIATIONS; SPECTROSCOPY; X RADIATION
Optional Information
- Notes
- 14 refs., 23 figs.