Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain

Data in Brief - Tập 42 - Trang 108054 - 2022
Nicholas Dimakis1, Sanju Gupta2, Razeen Wadud1, Muhammad I. Bhatti1
1Department of Physics and Astronomy, University of Texas Rio Grande Valley, Edinburg 78539, USA
2Department of Materials Science and Engineering, Pennsylvania State University, University Park 16802, USA

Tài liệu tham khảo

Dimakis, 2022, Dry and hydrated defective molybdenum disulfide/graphene bilayer heterojunction under strain for hydrogen evolution from water splitting: a first-principle study, Comput. Mater. Sci, 205, 10.1016/j.commatsci.2022.111234 Humphrey, 1996, VMD - visual molecular dynamics, J. Mol. Graph., 14, 10.1016/0263-7855(96)00018-5 R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, P. D'Arco, M. Llunell, M. Causà, Y. Noël, L. Maschio, A. Erba, M. Rérat, S. Casassa, CRYSTAL17 user's manual (University of Torino, Torino, 2017). Ernzerhof, 1999, Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional, J. Chem. Phys., 110, 5029, 10.1063/1.478401 Adamo, 1999, Toward reliable density functional methods without adjustable parameters: the PBE0 model, J. Chem. Phys., 110, 6158, 10.1063/1.478522 Krukau, 2006, Influence of the exchange screening parameter on the performance of screened hybrid functionals, J. Chem. Phys., 125, 224105, 10.1063/1.2404663 Grimme, 2010, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys., 132, 154104, 10.1063/1.3382344 Laun, 2018, Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations, J. Comput. Chem., 39, 1285, 10.1002/jcc.25195 Bader, 1998, Atoms in molecules Bader, 1990 Johnson, 2010, Revealing noncovalent interactions, J. Am. Chem. Soc., 132, 6498, 10.1021/ja100936w Lu, 2012, Multiwfn: a multifunctional wavefunction analyzer, J. Comput. Chem., 33, 580, 10.1002/jcc.22885 Schmidt, 1993, General atomic and molecular electronic structure system, J. Comput. Chem., 14, 1347, 10.1002/jcc.540141112 Jabłoński, 2010, Basis set and method dependence in atoms in molecules calculations, J. Phys. Chem. A, 114, 2240, 10.1021/jp911047s