NH3 Adsorption on Arsenene: A First Principle Study
作者： Md. Shahzad Khan , Venkatesh Ranjan , Anurag Srivastava
DOI: 10.1109/INIS.2015.61
关键词:
摘要: A detailed discussion has been made for NH3 affinity towards arsenene sheet. First principle calculations suggest that get adsorbed on pristine with weak binding. Doping Germanium and Selenium respectively decreased increased energy bnad gap. NBO analysis arsenic (As) valance-p orbital have active participations in binding Ge Se. doping results stronger of to sheet depend upon level theory used DFT calculations. Molecular diagram picture reveals lone pair electron dispersion from
sci-hub.se 参考文章(17)
R. Chandiramouli, Anurag Srivastava, V. Nagarajan, NO adsorption studies on silicene nanosheet: DFT investigation Applied Surface Science. ,vol. 351, pp. 662- 672 ,(2015) , 10.1016/J.APSUSC.2015.05.166
Liangzhi Kou, Changfeng Chen, Sean C. Smith, Phosphorene: Fabrication, Properties, and Applications. Journal of Physical Chemistry Letters. ,vol. 6, pp. 2794- 2805 ,(2015) , 10.1021/ACS.JPCLETT.5B01094
Yanli Wang, Yi Ding, Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study Nanoscale Research Letters. ,vol. 10, pp. 254- ,(2015) , 10.1186/S11671-015-0955-7
Anurag Srivastava, Vikash Sharma, Kamalpreet Kaur, Md. Shahzad Khan, Rajeev Ahuja, V. K. Rao, Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis. Journal of Molecular Modeling. ,vol. 21, pp. 173- ,(2015) , 10.1007/S00894-015-2720-3
P. Jeffrey Hay, Willard R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Journal of Chemical Physics. ,vol. 82, pp. 299- 310 ,(1985) , 10.1063/1.448975
G. Ko, H.-Y. Kim, J. Ahn, Y.-M. Park, K.-Y. Lee, J. Kim, Graphene-based nitrogen dioxide gas sensors Current Applied Physics. ,vol. 10, pp. 1002- 1004 ,(2010) , 10.1016/J.CAP.2009.12.024
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Hyeun Joong Yoon, Do Han Jun, Jin Ho Yang, Zhixian Zhou, Sang Sik Yang, Mark Ming-Cheng Cheng, Carbon dioxide gas sensor using a graphene sheet Sensors and Actuators B-chemical. ,vol. 157, pp. 310- 313 ,(2011) , 10.1016/J.SNB.2011.03.035
Yong-Hui Zhang, Ya-Bin Chen, Kai-Ge Zhou, Cai-Hong Liu, Jing Zeng, Hao-Li Zhang, Yong Peng, Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnology. ,vol. 20, pp. 185504- ,(2009) , 10.1088/0957-4484/20/18/185504
Likai Li, Yijun Yu, Guo Jun Ye, Qingqin Ge, Xuedong Ou, Hua Wu, Donglai Feng, Xian Hui Chen, Yuanbo Zhang, Black phosphorus field-effect transistors Nature Nanotechnology. ,vol. 9, pp. 372- 377 ,(2014) , 10.1038/NNANO.2014.35