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')
p._send('altxaxis ticklabel char size 1.4')
p._send('altxaxis ticklabel place opposite')
p._send('altxaxis ticklabel type spec')
p._send('altxaxis tick place opposite')
p._send('altxaxis tick spec %d' % (len(labels)-1))
for i in range(len(labels)-1):
p._send('altxaxis tick major %d,%f' % (i,ed[i]))
p._send('altxaxis ticklabel %d, "%s"' % (i,labels[i]))
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')
