Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurit...

This entry provides the most stable defect configurations of hydrogen, carbon, and nitrogen impurities in alumina, which are identified through ab initio molecular dynamics in...本数据集条目提供了氧化铝中氢、碳、氮杂质的最稳定缺陷构型，相关构型通过从头算分子动力学（ab initio molecular dynamics）方法于……中识别得到