caa a22 4500 606181423 CHVBK 20210128100811.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s10876-014-0794-1 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0794-1 Structural Features of Medium-Sized Ge n ( n =35, 40, 45, 50, 55 and 60) clusters [Elektronische Daten] [Xin Liu, Xueling Lei, Jianxin Le, Chuying Ouyang] By performing extensive search of the "compressing liquid” strategy together with the "genetic algorithm” approach, at the level of tight-binding(TB) potential model, the low-lying isomers of medium-sized Ge n (n=35, 40, 45, 50, 55 and 60) are achieved. The selected lower-energy candidates from TB calculations are then fully optimized by the accurate first-principles calculations, the best candidates are identified. We find that the best candidates of germanium clusters undergo a structural transition from the prolate shape to the spherical structure in our concerned size range. This just corresponds to the observation of germanium clusters in ion mobility experiments. Furthermore, we reveal that the vibration entropy contributed to the free energy of an isomer which is useful for understanding the stability of the cluster at finite temperatures. As a result, the stability of the low-lying candidates at zero temperature is maintained at finite temperatures. In addition, the size-dependent HOMO-LUMO gaps have been briefly discussed in this paper. Our findings should be useful for future experiment investigations. Springer Science+Business Media New York, 2014 Medium-sized germanium clusters nationallicence Compressing liquid nationallicence Genetic algorithm nationallicence Structural evolution nationallicence Liu Xin Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut Lei Xueling Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut Le Jianxin Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut Ouyang Chuying Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 1001-1010 1040-7278 26:3<1001 2015 26 10876 https://doi.org/10.1007/s10876-014-0794-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0794-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Xin Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut NATIONALLICENCE 700 1- Lei Xueling Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut NATIONALLICENCE 700 1- Le Jianxin Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut NATIONALLICENCE 700 1- Ouyang Chuying Department of Physics, Jiangxi Normal University, 330022, Nanchang, Jiangxi, China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 1001-1010 1040-7278 26:3<1001 2015 26 10876