Applied Surface Science Michigan （应用表面科学密歇根）.pdfVIP

Applied Surface Science 268 (2013) 87–91 Contents lists available at SciVerse ScienceDirect Applied Surface Science j o u r n a l h o me p a g e: w w w. elsev /loc a t e/ apsu s c Stability and electronic properties of polar and non-polar surfaces of CuI Jiajie Zhu a , Mu Gu a,∗ , Ravindra Pandey b,∗ a Department of Physics, Tongji University, Shanghai 200092, PR China b Department of Physics, Michigan Technological University, Houghton 49931, MI, USA a r t i c l e i n f o a b s t r a c t Article history: The structural and electronic properties of polar and non-polar surfaces of CuI are investigated at the GGA- Received 19 September 2012 DFT level of theory. The results find that the stability of the surfaces is directly related to the interplanar Received in revised form distance as well as the atomic character of the terminating layer. The I-terminated surfaces are predicted 29 November 2012 to be energetically preferred. We predict the instability of the Cu-terminated (1 1 1) surface, whereas the Accepted 30 November 2012 Available online 20 December 2012 nonpolar (1 1 0) surface shows a significant surface reconstruction with a large layer rotation angle. The ¯ ¯ ¯ Cu-terminated and I-terminated (1 1 1) surfaces prefer to retain their bulk-like configurations, whereas