First principles study of benzene adsorption on transition metal surfaces

... 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

... 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

... 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

... 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

... 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

... 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

... 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

... Representation of Telephone Openings in Vietnamese Like English, Conversation Openings in English and Vietnamese from 70 telephone conversations in Vietnamese and 40 questionares in Vietnamese, we can ... pragmatic aspects of telephone conversation openings on the basis of closing conversation on telephone 1.7 ORGANIZATION OF THE STUDY contrastive...

Ngày tải lên: 26/11/2013, 13:22

... 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

... on the use of indigenous medicinal plants by traditional healers No plant samples were collected Forty seven respondents with a traditional knowledge of useful medicinal plants, mostly either ... Percentage of medicinal plant parts used by the traditional healers 2-5 Days Gonorrhea -7days Gonorrhea -7days Regarding to the preparation method (fresh and dry...

Ngày tải lên: 10/08/2014, 09:21

... approximately 75 μm, Figure Effect of resin adsorption on septic plasma-induced alteration of polarity and expression of TEC transporters (a) Evaluation of tubular epithelial cells (TEC) polarity expressed ... Figure Protective effect of Amberchrom resin adsorption on septic plasma-induced TEC cytotoxicity (a) Evaluation of cytotoxicity (XTTbased assay) a...

Ngày tải lên: 13/08/2014, 20:21

... cross- cultural study of giving comments on contestants’ performance by judges in Vietnam and American Idol to find out the similarities and differences in the manner of giving comments of Vietnamese and ... necessary) The similarities and differences in the way of giving comments by Vietnamese and American judges are drawn from de...

Ngày tải lên: 10/08/2015, 19:48

... fouling organisms, barnacles are a major problem due to their sizes and gregarious nature In this thesis, a systematic study of ultrasound on the marine fouling organism of barnacle, Amphibalanus amphitrite ... day barnacle, (B) is the image of day barnacle, (C) is the image of day barnacle, (D) is the image of day barnacle and (E) is the image of...

Ngày tải lên: 09/09/2015, 10:16