NO adsorption studies on silicene nanosheet: DFT investigation
作者： R. Chandiramouli , Anurag Srivastava , V. Nagarajan
DOI: 10.1016/J.APSUSC.2015.05.166
关键词:
摘要: … 5a–f illustrates the HOMO-LUMO, energy gap and DOS spectrum, when NO molecule gets … substituted and P substituted silicene nanosheet for different positions A to F, respectively. In …
sci-hub.se 参考文章(43)
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
Javad Beheshtian, Ali Ahmadi Peyghan, Zargham Bagheri, Adsorption and dissociation of Cl2 molecule on ZnO nanocluster Applied Surface Science. ,vol. 258, pp. 8171- 8176 ,(2012) , 10.1016/J.APSUSC.2012.05.016
V. Nagarajan, R. Chandiramouli, TeO2 nanostructures as a NO2 sensor: DFT investigation Computational and Theoretical Chemistry. ,vol. 1049, pp. 20- 27 ,(2014) , 10.1016/J.COMPTC.2014.09.009
Javad Beheshtian, Ali Ahmadi Peyghan, Zargham Bagheri, Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes Structural Chemistry. ,vol. 24, pp. 165- 170 ,(2013) , 10.1007/S11224-012-0047-6
Axel D. Becke, A New Mixing of Hartree-Fock and Local Density-Functional Theories Journal of Chemical Physics. ,vol. 98, pp. 1372- 1377 ,(1993) , 10.1063/1.464304
Seymur Cahangirov, Mehmet Topsakal, Ethem Aktürk, Hasan Şahin, Salim Ciraci, Two- and one-dimensional honeycomb structures of silicon and germanium. Physical Review Letters. ,vol. 102, pp. 236804- ,(2009) , 10.1103/PHYSREVLETT.102.236804
Phillip A. Christiansen, Yoon S. Lee, Kenneth S. Pitzer, IMPROVED Ab Initio EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS Journal of Chemical Physics. ,vol. 71, pp. 4445- 4450 ,(1979) , 10.1063/1.438197
Guihua Li, Jie Tan, Xiangdong Liu, Xiaopeng Wang, Feng Li, Mingwen Zhao, Manifold electronic structure transition of hybrid silicane–silicene nanoribbons Chemical Physics Letters. ,vol. 595, pp. 20- 24 ,(2014) , 10.1016/J.CPLETT.2014.01.042
Tim H. Osborn, Amir A. Farajian, Olga V. Pupysheva, Rachel S. Aga, L.C. Lew Yan Voon, Ab initio simulations of silicene hydrogenation Chemical Physics Letters. ,vol. 511, pp. 101- 105 ,(2011) , 10.1016/J.CPLETT.2011.06.009
Bernard Aufray, Hamid Oughaddou, Abdelkader Kara, Hanna Enriquez, Ari P. Seitsonen, L.C. Lew Yan Voon, Sébastien Vizzini, A review on silicene - New candidate for electronics Surface Science Reports. ,vol. 67, pp. 1- 18 ,(2012) , 10.1016/J.SURFREP.2011.10.001