title: Competitive diamond-like and endohedral fullerene structures of Si70.
abstract: We performed first-principles calculations to study the structure and stability of Si(70) cluster. The results from the density functional theory calculation with the Becke-Lee-Yang-Parr and B3LYP exchange-correlation functionals suggest that a diamond-like Si(70) isomer is the most stable structure, in contrast to endohedral fullerenes of Si(70). On the other hand, an endohedral fullerene of Si(16)@Si(54) was found to be slightly lower in energy than the diamond-like Si(70) if the Predew-Burke-Ernzerhof functional is used. Our calculation results suggest that around n = 70, the endohedral fullerene and diamond-like isomer are expected to be competitive. The calculated IR vibration spectra, ionization potential, and inverse mobilities were also calculated and discussed.
authors.affiliation: Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao, Shandong, People's Republic of China.
authors.forename: Li-Zhen
authors.initials: LZ
authors.lastname: Zhao
authors.forename: Wan-Sheng
authors.initials: WS
authors.lastname: Su
authors.forename: Wen-Cai
authors.initials: WC
authors.lastname: Lu
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang
authors.forename: K M
authors.initials: KM
authors.lastname: Ho
mesh_terms: D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D012825:Silicon / Q000737:chemistry*
chemical_list: D012825:Silicon