Adsorption and diffusion of water on graphene from first principles
Adsorption and diffusion of water on graphene from first principles
复制标题
从第一原理看水在石墨烯上的吸附和扩散
DOI：
10.1103/physrevb.84.033402
复制
发表时间：
2011-07-01
影响因子：
3.7
通讯作者：
Wang, Enge
中科院分区：
文献类型：
--
作者：
Ma, Jie;Michaelides, Angelos;Wang, Enge
用最先进的电子结构方法研究了石墨烯上的水单体吸附。用量子蒙特卡罗法和随机相近似法测定了该体系的吸附能
Water monomer adsorption on graphene is examined with state-of-the- art electronic structure approaches. The adsorption energy determinations on this system from quantum Monte Carlo and the random-phase approximation yield small values of