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Si端面β-SiC(001)表面原子结构随温度变化的分子动力学模拟
发表时间：2014-08-15 浏览量：1853 下载量：513
| 全部作者： | 马梨，赵耀林，贺朝会，张鹏，臧航，郭达禧，席建琦，李涛，曹星庆 |
| 作者单位： | 西安交通大学能源与动力工程学院 |
| 摘 要： | 采用Tersoff/ZBL势对不同温度下Si端面β-SiC(001)表面的原子结构进行分子动力学（molecular dynamics, MD）模拟研究。结果表明：各温度下Si端面β-SiC(001)表面的亚稳定结构中硅二聚体占比例最大；随温度增加，Si端面β-SiC(001)表面会出现硅三聚体，且其数目随温度发生非直线变化；在2 200 K时，表面原子中出现碳硅三键结构；在温度高于100 K时，硅二聚体的数目与硅三聚体的数目存在n3≈|n2-0.5|(n2为硅二聚体的原子密度，n3为硅三聚体的原子密度)的关系。研究有助于深入了解不同温度下Si端面的β-SiC(001)表面亚稳定结构。 |
| 关 键 词： | 凝聚态物理学；表面；硅二聚体；硅三聚体；分子动力学 |
| Title： | Molecular dynamics study of Si-terminated β-SiC(001) surface atomic structure changed with temperature |
| Author： | MA Li, ZHAO Yaolin, HE Chaohui, ZHANG Peng, ZANG Hang, GUO Daxi, XI Jianqi, LI Tao, CAO Xingqing |
| Organization： | School of Energy and Power Engineering, Xi’an Jiaotong University |
| Abstract： | Molecular dynamics (MD) simulations with Tersoff/ZBL potential have been performed to determine the surface atomic configurations for Si-terminated β-SiC(001) at different temperatures. Our results indicate that the Si-dimer is the major portion of the metastable configuration of Si-terminated β-SiC(001) at different temperatures and as the increases of temperature. Some Si-trimers are observed on the surface, which their number has a non-linear variation with temperature. In addition, there are many Si-C-tribonds on Si-terminated β-SiC(001) at T=2 200 K and a special kind of relationship at T>100 K is obtained, which is n3≈|n2-0.5|(where n2 denotes the atom number density of Si-dimers, n3 stands for the atom number density of Si-trimers). This study helps us to understand the metastable configuration of Si-terminated β-SiC(001) at different temperatures. |
| Key words： | condensed matter physics; surface; Si-dimer; Si-trimer; molecular dynamics |
| 发表期数： | 2014年8月第15期 |
| 引用格式： | 马梨，赵耀林，贺朝会，等. Si端面β-SiC(001)表面原子结构随温度变化的分子动力学模拟[J]. 中国科技论文在线精品论文，2014，7（15）：1556-1561. |
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