Na(n)(5<=n<=10)小团簇相变

采用紧密结合的分子动力学模型，对Na(n)(5<=n<=10)小团簇的键长涨落、势能、热容量等熔化性质在50K到1500K温区进行了模拟研究，结果表明：它们发生两次相变，一种在230K到300K的温度范围内,依次有块体玻璃态转变；一种在550K到870K温度段，依次经历了熔化相变.同时也得到随着团簇体系的减小，势能由下向上排列的曲线，即体系的势能由低变高.

PHASE TRANSITIONS OF SODIUM SMALL CLUSTERS Na(n)(5<=n<=10)

Based on the tight-binding molecular dynamics simulations, the melting properties for small sodium clusters Na(n)(5<=n<=10) have been studied from 50K to 1500K. The averaged nearest-neighbor distance, the potential energy and the heat capacity for these clusters are investigated. They seems to undergo two phase transitions ,a solid-glass transition in the temperature range of 230-300 K , and a melting transition as the temperature increase to the range of 550-870 K. Also, we find that the potential energy-temperature curves ranged from low to high for these clusters, i.e., the potential energy will increase with the decrease of the number of the cluster atoms.