First principles study of graphene related materials 3

... N=3p+2 1.111 1 .38 3 1.4 23 1. 438 1. 433 1.441 1. 433 1. 438 1.4 23 1 .38 3 Figure 6 .3: The three families of AGNR-N: the N = 3p family has only one possible Clar’s structure, the N = 3p + family has ... intrinsic strength of monolayer graphene Science, 32 1, 38 5 38 8 (2008) [14] Moser, J., Barreiro, A., and Bachtold, A Current-induced cleaning of graphene Appl Phys Lett., 91...

Ngày tải lên: 09/09/2015, 11:22

... 3acc √ x−y , ˆ ˆ (1. 2) CHAPTER INTRODUCTION TO GRAPHENE- RELATED MATERIALS b1 (b) a2 a2 Κ' a1 A a1 b2 (a) Μ B Y Γ Κ X Figure 1. 1: (a) The atomistic model of the hexagonal network of graphene; the ... INTRODUCTION TO GRAPHENE- RELATED MATERIALS = Figure 1. 2: The three equivalent Clar structures of graphene ing strength of 42 Nm -1 and Young’s modulus of 1. 0 TPa w...

Ngày tải lên: 09/09/2015, 11:21

... the graphene moiré pattern on Ru(0001), Co atoms nucleate in both valley regions, 22 5 while Rh, 22 6 Pt, 22 7 ,22 8 Pd, 22 6 and Ru 21 2 atoms preferentially deposit in the Cfcc valley, while Au 22 6 ... orbitals Consider a bond made up of two orbitals: ψ = c1 φ1 + c2 2 (5 .2) If ψ is normalized, then |ψ |2 dr = = |c1 φ1 + c2 2 |2 dr = c2 + c2 + 2c1 c2 S 12 , (5.3) where S 12...

Ngày tải lên: 09/09/2015, 11:22

... the shapes and the sizes of the primitive cell of the silicon nanonets, Bj indicates the bore diameters of the nanopore, Wk is the minimal widths of the nanowall, Pn means the porosities of the ... passivated nanonets The pore wall width is the key factor in deciding the band gap of the nanonets With the decreases of the pore wall width, th...

Ngày tải lên: 22/06/2014, 01:20

... energies of transition metals in ZnO nanowires and bulk, and the magnetic coupling properties of the TMs in the two systems A brief summary of the letter is given in Sect ‘‘Summary’’ 481 Fig a The ZnO ... view of the ferromagnetic coupling and antiferromagnetic coupling between the two Cr atoms doped in ZnO nanowires The 3d levels are showed and the energy le...

Ngày tải lên: 22/06/2014, 01:20

... FIRST PRINCIPLES STUDY OF BENZENE ADSORPTION ON TRANSITION METAL SURFACES HONG WON KEON (B Eng.(Hons.), Sungkyunkwan University, Republic of Korea) A THESIS SUBMITTED FOR THE DEGREE OF MASTER ... Electron volt fcc Face-centered cubic hcp Hexagonal closed-packed ΔEads Adsorption energy ΔHads Heat of Adsorption ΔΦ Change in workfunction of metal surface upon a...

Ngày tải lên: 06/10/2015, 21:06

... 1028 C-SWNT We develop structural models for S-doping in capped (5, 5) C-SWNTs The different doping positions of S atom are provided We present the accurate values of workfunction of S-doped C-SWNT ... and analyze the change of the electronic structures without external electric field and under external electric field It can be found that the electronic structures of...

Ngày tải lên: 21/06/2014, 18:20

... FIRST PRINCIPLES STUDY ON SURFACE MODIFICATION OF ANTIMONY DOPED TIN DIOXIDE NANOPARTICLES Mong Yu Siang (B.Sc (Hons), NUS) A THESIS SUBMITTED FOR THE DEGREE OF MASTER OF SCIENCE DEPARTMENT OF ... Such a method would involve the surface functionalization of nanoparticles 1.2: Introduction to surface modification Surface functionalization of semicond...

Ngày tải lên: 06/10/2015, 21:06

... reducing gases [12] To investigate the oxidation activity of synthesized and commercial materials, we performed TPR study of SnO2 with and without Pd (Fig 6) TPR profile of the synthesized SnO2 displays ... target gas is of the same order of magnitude as the resistance of the sensors on the basis of commercial SnO2 The use of synthesized SnO2 results in the highest...

Ngày tải lên: 19/03/2014, 16:47

... diabetes and cancer and the diabetes groups A significantly larger proportion of patients reported being inactive and having less than a secondary education in the comorbid diabetes and cancer and ... Canadian Diabetes Association, the Heart and Stroke Foundation of Canada, The Kidney Foundation of Canada, theCIHR – Institute of Nutrition, Metabolism and...

Ngày tải lên: 20/06/2014, 15:20

... Several studies have described acoustic analysis of oesophageal and tracheoesophageal voice quality and have concluded that there is a considerable difference between the laryngeal voice and the acoustic ... better way to communicate and quality of the life Each patient’s voice signal (oesophageal EV and tracheoesophageal TEP) has been recorded and treated with the d...

Ngày tải lên: 21/06/2014, 20:20

... B80 Almost all boron nanotubes studied theoretically so far are rolled up TSs of boron atoms [10, 13–15] It was natural then to take a cylindrical tube made of a triangle lattice as a candidate ... which are similar in shape and consist of quasi-planar structures of 12 and 18 atoms, respectively, and C3v symmetry These clusters have and 12 peripheral atoms and and central atoms in B...

Ngày tải lên: 22/06/2014, 06:20

... Abstract Rapid developments of nanoelectronics and spintronics call for the design of new materials for building blocks of nanoscale electronic devices In this thesis, first principles calculations ... (b) Band structures of 10-, 12-, and 14-aGNR and 6-zGNR The calculated band gaps are 1.21, 0.54, 0.22 eV for 10-aGNR, 12aGNR and 14-aGNR respectively Ca and Cz are...

Ngày tải lên: 10/09/2015, 08:30

... THEORETICAL STUDY OF CARBON- BASED MATERIALS AND THEIR APPLICATIONS IN NANOELECTRONICS KAI-TAK LAM A THESIS SUBMITTED FOR THE DEGREE OF DOCTOR OF PHILIOSOPHY DEPARTMENT OF ELECTRICAL AND COMPUTER ... vii in obtaining GNRs by unzipping carbon nanotubes has made the prospect of fabricating GNR -based electronic devices in large quantities more promising an...

Ngày tải lên: 10/09/2015, 08:39