Bibhas Manna

6 Questions 9 Answers 0 Followers

Questions related from Bibhas Manna

Does Gold (Au) cluster is more inert than a single gold atom???

Dear Researchers, I have performed a DFT calculation on adsorption of formaldehyde molecule on single gold (Au) atom. I included relativistic effects in the calculation. The results show that...

03 March 2019 416 4 View

Could you please suggest me why FESEM image of graphene oxide shows cracks below 1 micrometer scale ????

Dear all, I have prepared graphene oxide (GO) using modified Hummer's method. Now, when I am characterizing the synthesized GO using MERLIN SEM, the image shows flakes of GO along with cracks on...

11 November 2018 9,781 3 View

Why I-V characteristics of GO-Pt complex show opposite behavior ??

Dear Siesta users, Recently, I have computed I-V characteristics of graphene oxide and Pt attached graphene oxide systems separately. It has been found that the current through Pt-graphene...

10 October 2018 6,081 2 View

Can anyone please help me to solve the problem regarding transiesta run at higher bias points ??

Dear Experts, I am using transiesta code to get the I-V characteristics of a 2D structure (defected AGNR sheet). All the calculations (electrode, transiesta and tbtrans) run perfectly for some...

05 May 2018 6,462 5 View

Could you please relate the charge transfer between two materials computed using Bader theory and their work function difference ??

I have performed DFT simulation to get an amount and direction of charge transfer between Platinum (Pt) nano particles and Reduced Graphene oxide (RGO) surface. I got the charge transfer value...

04 April 2018 8,209 4 View

Help me to solve a problem in calculating Charge Density Difference in Quantum Espresso

Dear All, I am very new to Quantum Espresso. I want to get a charge density difference plot for a gas molecule adsorbed on the single layer graphene surface. Presently I am following a technique...

08 August 2017 4,016 3 View