Abstract
AbstractResults of first‐principle density‐functional calculations on isolated, infinite, periodic chains containing only one type of atoms are reported. As examples we consider chains of Se, Al, Ba, Bi, Sb, and Sr. Se represents a material for which chain‐like structures are found naturally, whereas Al prefers structures with high coordinations. Moreover, linear chains have been found in high‐pressure phases of Ba, Bi, Sb, and Sr. For these, the structure of the linear chains is incommensurate with that of the surrounding host. For Se and Al we compare different structures (helical, linear, zigzag, cis, double zigzag, and tetragonal chains), whereas for the other elements we consider only linear chains. Special emphasis is put on structure, relative stability, and band structures. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
