Sensing Behavior of Hexagonal-Aluminum Nitride to Phosgene Molecule Based on Van der Waals–Density Functional Theory and Molecular Dynamic Simulation

Investigation and comparison of graphene nanoribbon and carbon nanotube based SARS-CoV-2 detection sensors: An ab initio study

“…Then, the actual DFT-NEGF computations are performed with the following parameters: the density mesh cutoff is 680eV, exchange-correlation functional is generalized gradient approximation (GGA) [ 81 ], iteration algorithm is pulay mixer with 20 history steps. The DFT computations include van der Waals dispersion corrections as used in various studies in the literature [ [82] , [83] , [84] , [85] ]. It is worth noting that the number of atoms is on the order of thousands for the sensor as shown in Table 1 and the DFT-NEGF computations of these large molecules are performed in QuantumATK® with the utilization of intelligent computational load distribution among processors on the simulation servers having 128 GB of RAM each.…”

Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations

“…The e offers a parameter of pi and Sigma bond nature; higher amounts (40.1) reveal pi bond character and lower Sigma bond values. 97 It is obvious from Table 8 that, for the INH/h-SiC system, the parameters of ellipticity for C-O, N-N, N-H, and O-Si bonds are 0.0380, 0.027, 0.052 and 0.059, respectively, and it could be scrutinized as the bond nature of s, but the ellipticity for the bonding of Si-C is 0.255 and could be determined as p bonding. In the case of the INH/h-AlN complex, all ellipticity values for all bonds are less than 0.1, which indicates the bond nature of the s-bond.…”

From fundamental to CO2 and COCl2 gas sensing properties of pristine and defective Si2BN monolayers

“…In addition, we analyzed the conductivity changes in the Si 2 BN-ML in the presence of adsorbed gas molecules. Based on the sensing theory, it is clear that there occurred an enhancement in conductivity via the electron exchange mechanism 77,78 between the Si 2 BN-ML surface and COCl 2 and CO 2 Besides, it should be noticed that the enhanced DOS at and around the Fermi level effectively improves the conductivity by enhancing the electron transition probability. As stated, the conductance of the Si 2 BN-ML significantly improved in the presence of gas molecules and the enhanced conductance is also favorable for the fabrication of highly sensitive COCl 2 and CO 2 sensors.…”