Exotic Two-Dimensional Structure: The First Case of Hexagonal NaCl

• DOI: 10.1021/acs.jpclett.0c00874
• Publication Date: 2020-04-24T17:25:35Z
• Authors: Kseniya A. Tikhom...; Christian Tantardini; Ekaterina V. Sukh...; Zakhar I. Popov; Stanislav A. Evla...; Mikhail A. Tarkhov; Vladislav L. Zhdanov; Alexander A. Dudin; Artem R. Oganov; Dmitry G. Kvashnin; Alexander G. Kvas...
• Keywords: 02 engineering and technology; 0210 nano-technology

NaCl is one of the simplest compounds and was thought to be well-understood, and yet, unexpected complexities related to it were uncovered at high pressure and in low-dimensional states. Here, exotic hexagonal NaCl thin films on the (110) diamond surface were crystallized in the experiment following a theoretical prediction based on ab initio evolutionary algorithm USPEX. State-of-the-art calculations and experiments showed the existence of a hexagonal NaCl thin film, which is due to the strong chemical interaction of the NaCl film with the diamond substrate.