文献类型：期刊文献

英文题名：Phthalocyanine and Metal Phthalocyanines Adsorbed on Graphene: A Density Functional Study

作者：Feng, Siqi[1];Luo, Ningjing[1];Tang, Anwen[1];Chen, Wenjie[1];Zhang, Yongfan[1,3];Huang, Shuping[1,3];Dou, Weidong[2]

机构：[1]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China;[2]Shaoxing Univ, Phys Dept, Shaoxing 312000, Peoples R China;[3]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China

年份：2019

卷号：123

期号：27

起止页码：16614

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：SCI-EXPANDED(收录号：WOS:000475537500013)、、EI(收录号：20193107259196)、Scopus(收录号：2-s2.0-85069937005)、WOS

基金：S.H. acknowledges the financial support from the National Natural Science Foundation of China (no. 21703036). W.D. acknowledges the financial support from National Natural Science Foundation of China (no. 61474077) and Natural Science Foundation of Zhejiang Province (no. LY19F040005).

语种：英文

外文关键词：Charge transfer - Electronic properties - Graphene - Microcomputers - Van der Waals forces

外文摘要：Geometries of phthalocyanine (Pc) and metal (M = Cu, Fe, Zn, and Sn) Pc (MPc) adsorption on graphene have been studied using van der Waals density functional theory, which takes into account nonlocal correlation effects. The electronic properties were studied by the density functional theory. SnPc molecules energetically prefer to be adsorbed on the graphene surface with Sn-up conformation, which is different from the case of SnPc on the Ag(111) surface. For other MPcs, the centered metal atom remains within the plane of molecular backbone upon adsorbing on graphene surface. The adsorption of Pc and MPcs (M = Cu, Fe, Zn, and Sn) does not open the gap of graphene. Charges transfer slightly between the studied Pcs and graphene. The amount of charge transfer is the biggest, and the pattern of charge transfer is different for graphene-FePc.