摘要
We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.
We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.
基金
Supported by the National Science Foundation of China, the National Basic Research Program of China, the Project of the Ministry of Education of China, and Shanghai Municipality.
