文献类型：期刊文献

英文题名：Magnetic MoS2 pizzas and sandwiches with Mnn (n=1-4) cluster toppings and fillings: A first-principles investigation

作者：Zhang, Meng[1];Huang, Zhongjia[2];Wang, Xiao[1];Zhang, Hongyu[1];Li, Taohai[3];Wu, Zhaolong[1];Luo, Youhua[1];Cao, Wei[4]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Anhui Polytech Univ, Sch Mech & Automot Engn, Wuhu 241000, Peoples R China;[3]Xiangtan Univ, Minist Educ, Key Lab Environm Friendly Chem & Applicat, Coll Chem, Xiangtan 411105, Peoples R China;[4]Univ Oulu, Res Ctr Mol Mat, FIN-90014 Oulu, Finland

年份：2016

卷号：6

外文期刊名：SCIENTIFIC REPORTS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000368198000001)】；

基金：We acknowledge financial support from the National Natural Science Foundation of China (No. 11204079, 11304096, 21303054 and 51205001), China Postdoctoral Science Foundation (2013M540332), and Oulu University Strategic Grant.

语种：英文

摘要：The inorganic layered crystal (ILC) MoS2 in low dimensions is considered as one of the most promising and efficient semiconductors. To enable the magnetism and keep intrinsic crystal structures, we carried out a first-principles study of the magnetic and semiconductive monolayer MoS2 adsorbed with the Mn-n (n = 1-4) clusters, and bilayer MoS2 intercalated with the same clusters. Geometric optimizations of the Mn-n@MoS2 systems show the complexes prefer to have Mn-n@MoS2(M) pizza and Mn-n@MoS2(B) sandwich forms in the mono-and bi-layered cases, respectively. Introductions of the clusters will enhance complex stabilities, while bonds and charge transfers are found between external Mn clusters and the S atoms in the hosts. The pizzas have medium magnetic moments of 3, 6, 9, 4 mu(B) and sandwiches of 3, 2, 3, 2 mu(B) following the manganese numbers. The pizzas and sandwiches are semiconductors, but with narrower bandgaps compared to their corresponding pristine hosts. Direct bandgaps were found in the Mn-n@MoS2(M) (n = 1,4) pizzas, and excitingly in the Mn-1@MoS2(B) sandwich. Combining functional clusters to the layered hosts, the present work shows a novel material manipulation strategy to boost semiconductive ILCs applications in magnetics.