当代催化科学与团簇科学的最新发展表明：沉积于表征好的载体表面上的纳米尺寸的支持团簇的研究具有非常特殊的意义．因为它可以模拟实际复杂的催化体系，提供了一个在分子水平上来了解多相催化中的许多复杂问题的方法．本论文利用团簇科学和分子模拟的研究方法研究了银硫团簇? Recent developments in contemporary catalysis science and cluster science have shown that the study of nanosized supportive clusters deposited on well-characterized support surfaces is of extraordinary special significance. Because it mimics an actually complex catalytic system, it provides a way to understand many of the complex issues in heterogeneous catalysis at the molecular level. In this dissertation, cluster-based and molecular simulation methods were used to study silver-sulfur clusters.