人物簡(jiǎn)介
1999年獲中國(guó)科大凝聚態(tài)物理博士學(xué)位，
1999.9u20132001.7中國(guó)科大選鍵化學(xué)重點(diǎn)實(shí)驗(yàn)室博士后,
2001.7-2007.12中國(guó)科大化學(xué)物理系副教授，
現(xiàn)為基金委資助的知識(shí)創(chuàng)新研究群體成員，合肥微尺度物質(zhì)科學(xué)國(guó)家實(shí)驗(yàn)室和化學(xué)物理系教授，博士生導(dǎo)師。
主要成就
曾先后到香港理工大學(xué)(1999.2-1999.4)、意大利國(guó)際理論物理中心、日本東京大學(xué)(2001.11-2002.3)、日本物質(zhì)材料科學(xué)研究所(2005.2-2006.3)和新加坡南洋理工大學(xué)等訪問(wèn)和合作研究。目前研究方向是理論和計(jì)算物理化學(xué)，側(cè)重單分子的化學(xué)物理性質(zhì)、分子電子學(xué)的輸運(yùn)特性、新型/納米材料的結(jié)構(gòu)和物性以及掃描探針顯微術(shù)理論。正主持和參與國(guó)家自然科學(xué)基金、科技部國(guó)家重大研究計(jì)劃、基金委創(chuàng)新團(tuán)隊(duì)、中國(guó)科學(xué)院、安徽省優(yōu)秀青年基金等多個(gè)項(xiàng)目�，F(xiàn)已在Phys. Rev. B, J. Chem. Phys.和Science等國(guó)內(nèi)外學(xué)術(shù)期刊上發(fā)表論文六十余篇。與實(shí)驗(yàn)合作者一起在單分子科學(xué)取得一些較重要的研究成果，參與的幾項(xiàng)研究工作獲得國(guó)內(nèi)外同行的好評(píng)，其研究成果曾入選1999年國(guó)內(nèi)十大基礎(chǔ)研究，2001和2005年國(guó)內(nèi)十大科技進(jìn)展。
研究方向
1、單分子化學(xué)物理性質(zhì)的表征與調(diào)控
2、分子器件輸運(yùn)特性和工作原理的理論研究
3、新型材料的結(jié)構(gòu)和物性的理論研究
論文專著
1) Evidence of van Hove singularities in ordered grain boundaries of Graphene - Phy. Rev. Lett. - 201404 - 112, 226804 (2014)
2) Facile synthesis of pentacle Au-Cu alloy nanocrystals and their plasmonic and catalytic properties - Nature Communications - 201406 - 5, 4327 (2014)
3) Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance - J. Chem. Phys. - 2012-2 - 136, 064707 (2012)
4) Investigation of facet-dependent performance of a-Fe2O3 nanocrystals for heavy metals determination by stripping voltammetry - Chemical Communications - 201402 - 50, 5011 (2014)
5) Enhanced Photocatalytic Mechanism for the Hybrid g-C3N4/MoS2 Nanocomposite - J. Mater. Chem. A - 201404 - 2, 7960 (2014)
6) Band structure engineering of anatanse TiO2 by metal-assisted P-O coupling, - J. Chem. Phys. - 201405 - 140, 174705 (2014)
7) Robust negative differential resistance effect in molecular devices based on nitrogen-doped graphene nanoribbons - J. Chem. Phys. - 201405 - 140, 164703 (2014)
8) Band structure tuning of TiO2 for enhanced photoelectrochemical water splitting - J. Phys. Chem. C - 201404 - 118, 7451 (2014)
9) Electronic and optical properties of TiO2 nanotubes and arrays: A first-principles study - Phys. Chem. Chem. Phys. - 201406 - 16, 11519 (2014)
10) Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions - Sci. Rep. - 201309 - 3,2886 (2013)
11) Orbital-selective single molecule rectifier on graphene-covered Ru(0001) surface - Appl. Phys. Lett. - 201304 - 102, 163506 (2013)
12) Electronic, Magnetic, and Transport Properties of Fe-COT Clusters: A Theoretical Study - J. Phys. Chem. C - 201007 - 114, 11946 (2010).
13) Efficient organometallic spin filter based on Europium-cyclooctatetraene wire - J. Chem. Phys. - 200909 - 131, 104704 (2009).
14) Graphene nanoribbon as a negative differential resistance device - Appl. Phys. Lett. - 200905 - 94, 173110 (2009).
15) Strain effect on electronic structure of graphene nanoribbons: A first-principles study - J. Chem. Phys. - 200808 - 129, 074704 (2008).
16) Switching mechanism of photochromic diarylethene derivatives molecular junctions - J. Chem. Phys. - 200709 - 127, 094705 (2007).
17) Pair-hopping characteristic of lithium diffusive motion in Li-doped beta-phase manganese-phthclocyanine - J. Phys. Chem. B - 200707 - 111, 10064 (2007)
18) Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study - Phys. Rev. B - 200703 - 75, 113406 (2007).
19) Electronic structure of bilayer graphene: A real-space Green’s function study - Phys. Rev. B - 200702 - 75, 085424 (2007).
20) Electronic and magnetic properties of V-doped anatase TiO2 from first principles - Phys. Rev. B - 200612 - 74, 233201(2006).
21) Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch - J. Chem. Phys. - 200611 - 125, 184713 (2006).
22) First-principles study of Ni2P (0001) surface - Phys. Rev. B - 200607 - 74, 035414 (2006).
23) Controlling the Kondo Effect of an adsorbed magnetic ion through its chemical bonding - Science - 200509 - 309, 1542 (2005).
