文献类型：期刊文献

英文题名：First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n=1-7)

作者：Zhang, Meng[1];Zhang, Jianfei[1];Gu, Teng[2,3];Zhang, Hongyu[1];Luo, Youhua[1];Cao, Wei[4]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Fudan Univ, State Key Lab Surface Phys, Dept Phys, Shanghai 200433, Peoples R China;[3]Fudan Univ, Adv Mat Lab, Shanghai 200433, Peoples R China;[4]Univ Oulu, Dept Phys, FIN-90014 Oulu, Finland

年份：2015

卷号：119

期号：14

起止页码：3458

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20151600747929);WOS:【SCI-EXPANDED(收录号:WOS:000352823100018)】；

基金：This work is financially supported by the National Natural Science Foundation of China (Grant nos. 11204079, 11304096, and 51205001), the Natural Science Foundation of Shanghai (Grant no. 12ZR1407000), the University Student Innovation Program of Shanghai (Grant no. S12084), and the Strategic Grant of Oulu University. M.Z. acknowledges financial support from Oulu University during his stay in Finland. Authors thank X. Y. Shi for his help of language improvements.

语种：英文

外文关键词：Aluminum alloys - Binary alloys - Organic polymers - Circular dichroism spectroscopy - Biological materials - Chirality - Gold alloys - Self assembly - Iron alloys - Dichroism - Magnetic moments

摘要：Chirality, also called handedness, plays a crucial role in function ranging from biological self-assembly schemes, organic polymer functionalities, to optical material designs. In this Article, we demonstrated a first-principles investigation of chirality in magnetic AlMnAun0/+1/-1 (n = 1-7) clusters. Optimized structures of the AlMnAun clusters exhibit configurational combinations between AlAun+1 and MnAun+1 clusters, indicating a subtle but equal competition between Au-Al and Au-Mn interactions in the alloy clusters. High magnetic moments are equal to or greater than 4 mu(B) in AlMnAun clusters due to the presence of the Mn dopant. Chirality turns up with the forms of right-handed and left-handed in stable AlMnAu5, AlMnAu6, and AlMnAu7 clusters. As a result, reflection symmetries are found in vibrational Raman and circular dichroism spectra of these chiral pairs. The present study shows that chiral magnetic clusters can be composed by doping two heteroatoms with one intrinsic magnetic dopant into small gold clusters.