Carbon nitride membranes: a quantum-chemical study

Carbon nitride membranes: a quantum-chemical study Jasmina Petkova1,2, Ivan Mijakov1, Ema Simeonova1, Galia Madjarova1,2 1. Laboratory of Quantum and Computational Chemistry, Faculty of Chemistry and Pharmacy, Sofia University "St. Kliment Ohridski", Sofia, Bulgaria 2. "National Centre of Excellence Mechatronics and Clean Technologies", Sofia University "St. Kliment Ohridski", Sofia, Bulgaria e-mail: [email protected] The data presented contain cartesian coordinates of: PTI, C3N3, TGCN and HGCN carbon nitride models and structures with an adsorbed H2 gas molecule - PTI-H2, C3N3 -H2, TGCN-H2, HGCN-H2. All models have charge 0 and multiplicity 1. The coordinates can be used as initial structures for geometry optimization and for further analyses. PTI N -5.32548900 2.97648800 0.09485600 C -4.52123000 1.87318100 0.00308500 N -3.20299900 1.88458400 -0.09388800 C -2.65744600 3.13331500 -0.08755300 N -3.32334400 4.28078900 -0.01555900 C -4.65893800 4.11787900 0.07342100 N -1.27874500 3.09187500 -0.15306300 N -5.24269300 0.69604700 0.00798200 C -4.85356700 -0.62725100 0.04949800 C -0.32171700 4.08920100 -0.12758300 N 0.92784200 3.59299600 0.07819100 C 1.88136300 4.50914100 0.03972200 N 1.68555600 5.85655000 -0.09026100 C 0.41929900 6.19387300 -0.26086300 N -0.64136400 5.36251600 -0.32895000 N -5.91207300 -1.47746400 0.21591400 C -5.56145300 -2.74929700 0.29466600 N -4.31060100 -3.25333800 0.25003600 C -3.38033300 -2.32876700 0.04789100 N -3.58849900 -0.98891000 -0.08447500 N 3.21622200 4.18649600 0.17742700 C 3.89384000 2.98287600 0.17328900 N -2.03829200 -2.64688600 -0.01925600 C -1.36414700 -3.85072100 -0.05757000 N -2.04237600 -5.01224700 -0.01855400 C -1.25264200 -6.08253300 -0.08278900 N 0.08308200 -6.09658600 -0.13262700 C 0.63413800 -4.86817600 -0.14111800 N -0.03346600 -3.71053500 -0.14261300 N 3.22829500 1.82573700 0.09005300 C 4.02082300 0.74710700 0.01976600 N 5.36570600 0.74174400 0.04863200 C 5.89036600 1.95600800 0.19829300 N 5.22988300 3.11662300 0.26392600 N 3.32262700 -0.43695300 -0.10252200 C 3.71204000 -1.76102900 -0.05591900 N 2.64296600 -2.60316700 -0.13511300 C 2.96273000 -3.88365300 -0.07186700 N 4.23058300 -4.38524400 0.05120800 C 5.16545000 -3.45236100 0.09568100 N 4.98672900 -2.11651400 0.04783900 N 2.01383200 -4.88252100 -0.15097200 H -5.23991200 5.03460700 0.14283100 H -0.90112300 2.15516000 -0.08950100 H -6.24134400 0.83172400 0.10473900 H 0.19435700 7.25317600 -0.35889700 H -6.35885700 -3.48088100 0.40136800 H 3.82769900 4.99427900 0.17427900 H -1.44193200 -1.84037200 -0.16000300 H -1.74145100 -7.05388400 -0.10178300 H 6.97331100 2.01777500 0.27689600 H 2.31722800 -0.32029300 -0.13614800 H 6.19662100 -3.78467800 0.19027400 H 2.41026800 -5.81393300 -0.11183700 C3N3 C -2.41637600 -2.66596400 -0.25765600 C -3.52646900 -0.70789100 -0.25504900 C -4.56818900 -2.59123800 -0.89114600 H -5.46079300 -3.09678000 -1.25348600 C -2.40092800 2.71013800 0.20317300 C -4.63650700 2.68369600 0.41246500 C -3.53457900 0.77592200 -0.01033800 H -5.57076500 3.21112100 0.59315500 C 1.15183300 3.43111100 0.00283500 C 0.07845000 5.35847600 0.41023800 C -1.09110200 3.45268800 0.20469300 H 0.10465600 6.43192900 0.58540400 C 4.58028600 2.58833100 -0.84428000 C 2.42275200 2.66161500 -0.23036900 C 3.53282200 0.70353700 -0.22204200 H 5.47616900 3.09469800 -1.19725600 C 4.63690100 -2.68960500 0.44746300 C 3.53873900 -0.78083700 0.01934300 C 2.40322700 -2.71547400 0.21868400 H 5.56954100 -3.21747600 0.63507400 C 1.09341700 -3.45797200 0.20724300 C -1.14763000 -3.43595900 -0.01452600 C -0.07800000 -5.36401900 0.39936700 H -0.10580700 -6.43774800 0.57257900 N -4.65956600 -1.27420200 -0.68922400 N -3.48470900 -3.34632300 -0.69249900 N -2.37914200 -1.35147700 -0.02469700 N -4.71771700 1.36797500 0.19700900 N -3.51839200 3.41327300 0.42823700 N -2.35125500 1.39398400 -0.01873300 N -1.12177800 4.77374500 0.42303400 N 1.25016200 4.75141600 0.20401900 N 0.01382700 2.73304600 -0.00812300 N 2.38342400 1.34660500 -0.00072600 N 3.49500800 3.34295200 -0.65389100 N 4.66983900 1.27084200 -0.64451800 N 2.35551700 -1.39883300 -0.00074900 N 3.51866800 -3.41915700 0.45191700 N 4.72001100 -1.37341500 0.23564900 N 1.12208700 -4.77936800 0.42379800 N -0.00953900 -2.73794500 -0.01431700 N -1.24781200 -4.75656800 0.18369500 TGCN N 3.26450300 -1.40025100 0.01604600 C 1.96449900 -1.21297600 -0.27616200 N 1.39566300 -0.04247300 -0.55367700 C 2.13200100 1.01148300 -0.18510300 N 3.42135900 0.99597400 0.13766300 C 3.95870700 -0.25451800 0.10994600 N -0.91730600 -3.40301700 -0.41298700 C -2.24350900 -3.22737000 -0.17933600 N -2.83653600 -2.07376000 0.16073000 C -1.95790700 -1.11001400 0.52037900 N -0.64349500 -1.25634300 0.57457300 C -0.19128700 -2.34874400 -0.05459200 N -0.50061900 1.33719900 0.65226000 C -1.82741500 1.34107700 0.51778600 N -2.57347600 2.38134700 0.13895700 C -1.83182900 3.45538800 -0.22546800 N -0.50311100 3.47214300 -0.40894300 C 0.10178500 2.34750700 0.03471200 N 1.46504300 2.24889700 -0.14013600 N 1.17080200 -2.35055200 -0.35936700 N 5.29072300 -0.34005800 0.35522800 N -2.50075500 0.14253100 0.77950200 N -2.50864000 4.62255200 -0.45459500 N -3.04247800 -4.32562900 -0.32408500 H 1.94998600 3.08121200 -0.44069800 H 1.65549300 -3.23672100 -0.37132500 H 5.74673100 -1.22791300 0.22137800 H 5.83219000 0.50722600 0.31305900 H -3.50671500 0.18971100 0.68450600 H -2.00959700 5.27260800 -1.05103700 H -3.49198200 4.51823700 -0.66630300 H -4.01731500 -4.10779900 -0.49521900 H -2.66079500 -5.06747500 -0.89552400 HGCN N 0.02915100 -2.48722400 0.66237300 C -3.36957800 5.54446600 -0.75391700 C -1.32519700 4.63218600 -0.38827000 C -3.41127300 3.38740000 -0.05055300 C 0.60258300 3.51291900 0.03027300 C -1.28457400 2.41003000 0.59391900 C -3.21334300 1.24401100 0.68005800 C -3.21655900 -1.23548700 0.68004400 C 2.69488700 2.25149900 -0.21562300 C 4.69734600 1.21947800 0.05902300 C 6.58939000 -0.00874800 0.30340200 C 2.64474800 -0.00337600 -0.39059800 C 4.69408100 -1.23184100 0.05865100 C 2.68889900 -2.25842400 -0.21645800 C -1.29080900 -2.40645600 0.59330400 C -3.42028300 -3.37858100 -0.04989000 C -3.38439100 -5.53594100 -0.75269600 C 0.59330500 -3.51437000 0.02936100 C -1.33751800 -4.62876300 -0.38824200 N -2.05752400 -5.68767200 -0.77079200 N -0.00481000 -4.62339400 -0.43050000 N 1.96465400 -3.43878100 -0.15621000 N -4.10664300 -4.45801900 -0.44325300 N -2.01724200 -3.47034700 0.03356600 N 4.00495300 -2.37138600 0.01995900 N 2.01015700 -1.15770600 -0.53656000 N 6.01897000 -1.21317200 0.23865400 N 4.01319600 -0.00525400 -0.06442300 N 2.01316800 1.15267500 -0.53592500 N 6.02217800 1.19721500 0.23902100 N 4.01128700 2.36088300 0.02057500 N 1.97382600 3.43375700 -0.15474500 N -4.01620900 -2.22339900 0.23343400 N -1.93083300 -1.31830300 0.99957700 N -3.83536700 0.00505600 0.76356100 N -1.92762000 1.32370200 1.00041800 N -4.01024100 2.23378000 0.23265800 N 0.03555900 2.48737800 0.66334200 N -2.00805100 3.47562200 0.03356400 N 0.00751900 4.62338600 -0.43000700 N -4.09471500 4.46848900 -0.44449500 N -2.04231200 5.69277600 -0.77155300 H 7.66998100 -0.01020700 0.43324600 H -3.95779400 -6.41432700 -1.04285500 H -4.80858300 0.00630400 0.47968800 H 2.48337700 4.29821400 -0.28525600 H -3.94058700 6.42416700 -1.04480000 H 2.47196700 -4.30459700 -0.28641000 PTI-H2 N -4.26060000 -4.35860000 -0.01750000 C -3.80860000 -3.08320000 -0.01820000 N -2.53290000 -2.71070000 -0.01850000 C -1.66230000 -3.73930000 -0.01830000 N -1.97290000 -5.03910000 -0.01770000 C -3.29020000 -5.26630000 -0.01740000 N -0.34790000 -3.31970000 -0.01880000 N -4.82680000 -2.15320000 -0.01840000 C -4.83850000 -0.77430000 -0.01890000 C 0.85130000 -4.00210000 -0.01890000 N 1.91600000 -3.17580000 -0.01930000 C 3.08680000 -3.80440000 -0.01940000 N 3.26520000 -5.14590000 -0.01910000 C 2.12780000 -5.83300000 -0.01850000 N 0.88620000 -5.33800000 -0.01850000 N -6.08950000 -0.25820000 -0.01890000 C -6.11610000 1.07040000 -0.01950000 N -5.06670000 1.89820000 -0.02000000 C -3.89230000 1.26070000 -0.01990000 N -3.70900000 -0.07430000 -0.01950000 N 4.27540000 -3.10510000 -0.01990000 C 4.57220000 -1.75850000 -0.02030000 N -2.70190000 1.95820000 -0.02050000 C -2.40740000 3.30600000 -0.02110000 N -3.37760000 4.22520000 -0.02140000 C -2.91560000 5.47940000 -0.02200000 N -1.64400000 5.86580000 -0.02230000 C -0.76580000 4.83620000 -0.02200000 N -1.08130000 3.54530000 -0.02130000 N 3.61200000 -0.83980000 -0.02050000 C 4.06780000 0.42830000 -0.02110000 N 5.34870000 0.80880000 -0.02140000 C 6.20410000 -0.21840000 -0.02110000 N 5.90280000 -1.51290000 -0.02070000 N 3.04720000 1.35700000 -0.02120000 C 3.03830000 2.73660000 -0.02170000 N 1.79040000 3.24500000 -0.02170000 C 1.74880000 4.57340000 -0.02210000 N 2.82110000 5.39900000 -0.02250000 C 3.98510000 4.75760000 -0.02250000 N 4.17760000 3.43500000 -0.02210000 N 0.54880000 5.25260000 -0.02230000 H -3.59910000 -6.30980000 -0.01680000 H -0.24290000 -2.31300000 -0.01910000 H -5.75140000 -2.56570000 -0.01790000 H 2.21410000 -6.91770000 -0.01830000 H -7.09890000 1.53770000 -0.01950000 H 5.09480000 -3.70000000 -0.01980000 H -1.88260000 1.36330000 -0.02040000 H -3.66440000 6.26900000 -0.02230000 H 7.26220000 0.03540000 -0.02140000 H 2.12270000 0.94450000 -0.02080000 H 4.88110000 5.37510000 -0.02280000 H 0.65400000 6.25990000 -0.02270000 H -0.05300000 0.05460000 2.59790000 H 0.08390000 0.11820000 3.32230000 C3N3-H2 C 1.52428300 -3.25508800 -0.28769500 C -0.71040100 -3.52413500 -0.26109900 C 0.61790800 -5.20948100 -0.91980300 H 0.73594000 -6.22568800 -1.28958000 C -3.42184600 -1.16747100 0.22323500 C -4.24341700 -3.23729000 0.51878100 C -2.07590800 -2.96000900 0.00952400 H -5.08039500 -3.89318600 0.74759500 C -2.72429300 2.38385600 -0.04533000 C -4.91703400 2.14119800 0.36591000 C -3.60616200 0.32529800 0.19403400 H -5.89820600 2.58098200 0.53138900 C -0.61822500 5.21113900 -0.91447600 C -1.52449400 3.25516000 -0.28647400 C 0.71027700 3.52423000 -0.25997000 H -0.73628400 6.22805900 -1.28210400 C 4.24475900 3.23724300 0.51365500 C 2.07617400 2.95991500 0.00910900 C 3.42218000 1.16707400 0.22250100 H 5.08243300 3.89320400 0.74004200 C 3.60599100 -0.32566400 0.19480300 C 2.72419300 -2.38392500 -0.04483600 C 4.91591200 -2.14169200 0.37083100 H 5.89663800 -2.58164400 0.53875500 N -0.63056200 -4.78731800 -0.69935000 N 1.73524000 -4.50198600 -0.72939300 N 0.32819700 -2.71287000 -0.04342700 N -3.06656600 -3.82164500 0.27585000 N -4.48961000 -1.92452500 0.50911700 N -2.19519000 -1.63080900 -0.03237700 N -4.83796400 0.80863600 0.40441400 N -3.90557900 2.98604900 0.14527200 N -2.51745900 1.06456700 -0.03495900 N -0.32818300 2.71254500 -0.04403900 N -1.73538000 4.50325300 -0.72538300 N 0.63026500 4.78851500 -0.69542500 N 2.19494500 1.63056000 -0.03128900 N 4.49068600 1.92442300 0.50501900 N 3.06740500 3.82157800 0.27248500 N 4.83726100 -0.80917300 0.40832700 N 2.51745800 -1.06472500 -0.03590700 N 3.90490500 -2.98650600 0.14856600 H -0.00183500 0.00673300 2.23526800 H 0.00324000 -0.01460100 2.97990600 TGCN-H2 N 3.26440000 -1.40030000 0.01600000 C 1.96450000 -1.21300000 -0.27620000 N 1.39560000 -0.04250000 -0.55370000 C 2.13200000 1.01150000 -0.18500000 N 3.42140000 0.99600000 0.13770000 C 3.95860000 -0.25450000 0.10990000 N -0.91730000 -3.40300000 -0.41300000 C -2.24350000 -3.22730000 -0.17920000 N -2.83650000 -2.07370000 0.16070000 C -1.95790000 -1.11000000 0.52040000 N -0.64350000 -1.25620000 0.57460000 C -0.19130000 -2.34870000 -0.05460000 N -0.50060000 1.33710000 0.65230000 C -1.82740000 1.34100000 0.51780000 N -2.57350000 2.38120000 0.13900000 C -1.83170000 3.45540000 -0.22550000 N -0.50310000 3.47210000 -0.40890000 C 0.10180000 2.34750000 0.03470000 N 1.46500000 2.24880000 -0.14010000 N 1.17080000 -2.35060000 -0.35940000 N 5.29070000 -0.34010000 0.35520000 N -2.50070000 0.14240000 0.77950000 N -2.50850000 4.62260000 -0.45460000 N -3.04240000 -4.32550000 -0.32410000 H 1.95000000 3.08110000 -0.44070000 H 1.65550000 -3.23660000 -0.37130000 H 5.74660000 -1.22790000 0.22140000 H 5.83220000 0.50720000 0.31310000 H -3.50660000 0.18970000 0.68450000 H -2.00950000 5.27250000 -1.05090000 H -3.49200000 4.51820000 -0.66630000 H -4.01720000 -4.10780000 -0.49520000 H -2.66080000 -5.06740000 -0.89550000 H 0.51576540 0.23507501 3.71241112 H 0.61676540 0.14147501 4.43951112 HGCN-H2 N 0.02840000 -2.48700000 0.63430000 C -3.37720000 5.54150000 -0.77760000 C -1.33130000 4.63110000 -0.41400000 C -3.41630000 3.38490000 -0.07270000 C 0.59790000 3.51350000 0.00170000 C -1.28760000 2.41020000 0.56890000 C -3.21600000 1.24220000 0.66010000 C -3.21780000 -1.23730000 0.65990000 C 2.69030000 2.25300000 -0.24560000 C 4.69350000 1.22210000 0.02800000 C 6.58620000 -0.00490000 0.27100000 C 2.64120000 -0.00170000 -0.41980000 C 4.69140000 -1.22900000 0.02760000 C 2.68690000 -2.25660000 -0.24650000 C -1.29130000 -2.40790000 0.56810000 C -3.42150000 -3.37950000 -0.07270000 C -3.38560000 -5.53620000 -0.77740000 C 0.59260000 -3.51400000 0.00050000 C -1.33860000 -4.62890000 -0.41460000 N -2.05880000 -5.68750000 -0.79710000 N -0.00600000 -4.62330000 -0.45820000 N 1.96330000 -3.43750000 -0.18690000 N -4.10780000 -4.45840000 -0.46610000 N -2.01820000 -3.47080000 0.00860000 N 4.00300000 -2.36890000 -0.01110000 N 2.00700000 -1.15620000 -0.56550000 N 6.01630000 -1.20960000 0.20660000 N 4.00990000 -0.00280000 -0.09490000 N 2.00890000 1.15380000 -0.56480000 N 6.01830000 1.20060000 0.20700000 N 4.00680000 2.36310000 -0.01020000 N 1.96850000 3.43520000 -0.18550000 N -4.01720000 -2.22460000 0.21240000 N -1.93160000 -1.32060000 0.97770000 N -3.83690000 0.00300000 0.74620000 N -1.92960000 1.32400000 0.97850000 N -4.01370000 2.23070000 0.21210000 N 0.03200000 2.48740000 0.63540000 N -2.01290000 3.47420000 0.00920000 N 0.00110000 4.62370000 -0.45740000 N -4.10100000 4.46490000 -0.46650000 N -2.05010000 5.69090000 -0.79700000 H 7.66690000 -0.00570000 0.40010000 H -3.95940000 -6.41420000 -1.06770000 H -4.81060000 0.00360000 0.46420000 H 2.47750000 4.29960000 -0.31670000 H -3.94950000 6.42030000 -1.06820000 H 2.47080000 -4.30320000 -0.31810000 H 0.42060000 -0.01770000 3.14230000 H 0.38320000 -0.03960000 3.88530000