教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌WANG, BO-CHENG (瀏覽個人網頁)

標題:Edge-Termination and Core-Modification Effects of Hexagonal Nanosheet Graphene
學年102
學期2
出版(發表)日期2014/02/21
作品名稱Edge-Termination and Core-Modification Effects of Hexagonal Nanosheet Graphene
作品名稱(其他語言)
著者Jin-Pei Deng; Wen-Hao Chen; Shou-Po Chiu; Chih-Hsun Lin; Bo-Cheng Wang
單位化學學系暨研究所
出版者MDPI
著錄名稱、卷期、頁數Molecules 19(2), pp.2361-2373
摘要Optimized geometries and electronic structures of two different hexagonal grapheme nanosheets (HGNSs), with armchair (n-A-HGNS, n = 3–11) and zigzag (n-Z-HGNS, n = 1–8) edges have been calculated by using the GGA/PBE method implemented in the SIESTA package, with the DZP basis set, where n represents the number of peripheral rings. The computed HOMO-LUMO energy gap (Eg = ELUMO − EHOMO) decreases for fully H-terminated A- and Z-HGNSs with increasing n, i.e., with increasing nanosheet size and pπ-orbitals being widely delocalized over the sheet surface. The full terminations, calculated with various functional groups, including the electron-withdrawing (F-, Cl-, and CN-) and -donating (OH-, and SH-) substitutions, were addressed. Significant lowering of EHOMO and ELUMO was obtained for CN-terminated HGNS as compared to those for H-terminated ones due to the mesomeric effect. The calculated Eg value decreases with increasing n for all terminations, whereby for the SH-termination in HGNS, the termination effect becomes less significant with increasing n. Further, the calculation results for stabilities of HGNS oxides support the tendency toward the oxidative reactivity at the edge site of the sheet, which shows most pronounced C-C bond length alternation, by chemical modification. Physical properties of HGNSs with various numbers of the core-defects, which can be obtained by strong oxidation, were also investigated. Their structures can change drastically from planar to saddle-like shapes. These conformations could be used as stationary phases with controlled interaction in the separation methods such as HPLC and the other chemical analysis techniques.
關鍵字hexagonal grapheme nanosheets;armchair edge;zigzag edge
語言英文(美國)
ISSN1420-3049
期刊性質國外
收錄於SCI;
產學合作
通訊作者Bo-Cheng Wang
審稿制度
國別瑞士
公開徵稿
出版型式,電子版
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