NO adsorption studies on silicene nanosheet: DFT investigation

被引：100
作者：
Chandiramouli, R. [1 ]
Srivastava, Anurag [2 ]
Nagarajan, V. [1 ]
机构：
[1] SASTRA Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India
[2] ABV Indian Inst Informat Technol & Management Gwa, Adv Mat Res Grp, Computat Nanosci & Technol Lab, Gwalior 474015, India
来源：
APPLIED SURFACE SCIENCE | 2015年 / 351卷
关键词：
Adsorption; Silicene; Dipole moment; Mulliken charge; HOMO-LUMO; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; ELECTRONIC-PROPERTIES; SENSOR; TRANSITION;
D O I：
10.1016/j.apsusc.2015.05.166
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electronic properties, structural stability and nitric oxide (NO) adsorption characteristics on pristine, Al and P substituted silicene nanosheet are studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of silicene nanostructure is discussed in terms of formation energy. The formation energy, dipole moment, point symmetry, ionization potential and electron affinity of silicene nanosheet are reported. The adsorption characteristics of NO on silicene nanosheet are explored in terms of adsorption energy, energy gap and Mulliken charge transfer. The favorable adsorption site of NO on silicene nanosheet is identified and reported. From the observations, it is inferred that the adsorption characteristics of NO are prominent on pristine and P substituted silicene nanosheet. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：662 / 672
页数：11
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