%0 Journal Article
%T A STUDY ON THE RECONSTRUCTION OF DIAMOND(100) SURFACE WITH LOCAL DENSITY FUNCIONAL THEORY<br>定域密度泛函理论对金刚石(100)面再构的研究
%A YE LING
%A <br>叶令
%J 物理学报
%D 1993
%I 
%X The reconstruction of diamond C(100) surface is studied with local density functional theory and extended numerical basis set. A cluster C49H36 is adopted to simulate the surface, where H atoms are saturation atoms. According to the calculation of forces exerted on the surface C atoms, an optimized C(100) surface atomic structure is achieved with the surface dimerized bond length, C-C, equals 1.415?. The nature of the bonding and the corresponding electronic structures, especially the distribution of surface states, are investigated and discussed.
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=064EED0C485EF4F3D77D1AD437C88C8C&yid=D418FDC97F7C2EBA&vid=ECE8E54D6034F642&iid=CA4FD0336C81A37A&sid=117F81797AB182FC&eid=C753EB8AC8F551B9&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=0