p=GracePlot(6,4) #p.SetView(.15,.15,.9,1.1) hdata=Data(ed,dissH_H,symbol=Symbol(symbol=circle,fillcolor=red,size=1.4), line=Line(linestyle=0), legend='H\s2') odata=Data(ed,dissH_O_450,symbol=Symbol(symbol=square,fillcolor=orange,size=1.4), line=Line(linestyle=0), legend='O\s2') zero=Data([-3.2,-2.4],[0,0], symbol=Symbol(symbol=0), line=Line(color=black)) p.plot(hdata,odata,zero) p.xaxis(-3.2,-2.4) p.yaxis(-2,1) p.legend(x=-2.6,y=0.7,font=2,charsize=1.3) p.xlabel('d-band center (eV)') p.ylabel('dissociative adsorption energy (eV)') p._send('xaxis tick place normal') p._send('altxaxis on') p._send('altxaxis ticklabel font 2')
sf=6.75/8; ed=[-2.44, -2.60, -2.74, -2.84, -3.00, -3.12, -3.18, -3.16]; dw=[9.11, 9.70, 10.47, 11.10, 12.14, 12.84, 13.21, 13.03]; p=GracePlot(3.0,4) p.SetView(0.15,0.15,0.9,1.25) #set(gcf,'Units','inches','Position',[1 1 6.75 4],'PaperPositionMode','auto','PaperSize',[6.75 4]) d1=Data(ed,rho_ef, symbol=Symbol(symbol=square,fillcolor=black,size=1.4), line=Line(linestyle=0), legend='Density of states \\cW\C 0.17') d2=Data(ed,rhod_ef,symbol=Symbol(symbol=circle,fillcolor=gray,size=1.4), line=Line(linestyle=0), legend='Density of d-states') p.plot(d1,d2) p.xaxis(-3.2,-2.4) p.yaxis(1,7.5) p.xlabel('d-band center (eV)') p.ylabel('\\f{12}r\\f{2}\sE\sf\N (arbitrary units)') p.text(x=-3.1,y=7,string='(b.)',charsize=1.4,font=2) p.legend(x=-2.85,y=7.25,font=2,charsize=1.2) p.save('figure2b.eps') p.save('figure2b.pdf') p.save('figure2b.agr')
W2=array([9.11,9.7,10.47,11.1,12.14,12.84,13.21,13.03]) W=sqrt(W2) p=GracePlot(3.,4) p.SetView(0.15,0.15,0.95,1.25) d=Data(tb_Wd,W,symbol=Symbol(symbol=circle,fillcolor=red), line=Line(type=0)) # from best fit of the data #width=0.92*V_pt3d/min(V_pt3d)+0.92 V_data=Data(V_pt3d,W,symbol=Symbol(symbol=circle,fillcolor=black), line=Line(type=0)) p.plot(V_data) for i in range(len(labels)): p.text(labels[i],x=V_pt3d[i]+0.002,y=W[i],font=2,charsize=1.4) p.xlabel('Pt-X Matrix Element (eV)') p.ylabel('Pt rms d-band width (eV)') p.save('figure3.eps') p.save('figure3.pdf') p.save('figure3.agr')
rhod_ef=[1.65, 2.04, 2.80, 3.58, 4.23, 4.78, 4.78, 5.19].reverse() rho_ef=[31.65, 33.14, 36.60, 33.86, 25.20, 20.37, 16.55, 16.74]; sf=6.75/8; ed=[-2.44, -2.60, -2.74, -2.84, -3.00, -3.12, -3.18, -3.16]; dw=[9.11, 9.70, 10.47, 11.10, 12.14, 12.84, 13.21, 13.03]; p=GracePlot() #p.SetView(0.15,0.15,0.9,1.1) #set(gcf,'Units','inches','Position',[1 1 6.75 4],'PaperPositionMode','auto','PaperSize',[6.75 4]) d1=Data(ed,map(lambda x:sqrt(x), dw), symbol=Symbol(symbol=circle,fillcolor=orange,size=1.4), line=Line(linestyle=0), legend='data') fit=Data([-3.2,-2.6],[-1.*-3.2+0.5,-1.*-2.6+0.5], line=Line(linestyle=1,color=black,linewidth=4), legend='y=0.5-x') p.plot(d1,fit) p.xaxis(-3.3,-2.5) p.yaxis(3,3.7) p.xlabel('d-band center (eV)') #p.ylabel("""\\x\\c\\z{1.4}V\\m{1}\\z{0.9}\\v{0.75}>>>>>\\N\\C\\f{}\M{1}d-band width""") p.ylabel("""rms d-band width""") # #p.text(x=-2.6,y=3.65,string='(a.)',charsize=1.4,font=2) p.save('figure2a_talk.png')
def line(x): return -1.2*(x+2.44)+sqrt(9.27) model_fit=Data([-3.2,-2.6],[line(-3.2),line(-2.6)], line=Line(linestyle=1,color=black,linewidth=4), legend='y=0.5-x') vline=Data([-2.9, -2.9],[0.5+2.9,0.5+2.9+.1], line=Line(linestyle=1,color=black,linewidth=4)) hline=Data([-2.9,-3.0],[3.5,3.5], line=Line(linestyle=1,color=black,linewidth=4)) #p.plot(d1,model_fit,vline,hline) p.plot(d1) p.xaxis(-3.3,-2.5) p.yaxis(3,3.7) p.xlabel('d-band center (eV)') p.ylabel("""rms d-band width (eV)""") # #p.legend(x=-2.8,y=3.6,charsize=1.2,font=2) p.text(x=-2.6,y=3.65,string='(a.)',charsize=1.4,font=2) #p.text(x=-2.87,y=3.5,string='slope=-1',charsize=1.4,font=2) p.save('figure2a.eps') p.save('figure2a.pdf') p.save('figure2a.agr')