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本文基于第一性原理密度泛函理论,对第一过渡系列金属在石墨炔孔中的原子化负载进行了计算研究。计算结果表明,所有金属均能单原子分散在石墨炔孔中,Fe 之后的金属原子几乎与石墨炔共平面。
第一过渡系金属在石墨炔孔中单原子分散的密度泛函计算研究
【摘 要】
：
本文基于第一性原理密度泛函理论,对第一过渡系列金属在石墨炔孔中的原子化负载进行了计算研究。计算结果表明,所有金属均能单原子分散在石墨炔孔中,Fe 之后的金属原子几乎与石墨炔共平面。
【机 构】
：
浙江工业大学化学工程学院,浙江省杭州市下城区潮王路18号,310014;丽水学院生态学院,浙江省丽水市莲都区学院路1号,323000
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
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