王志刚 （吉林大学原子与分子物理研究所）

正文

研究工作

以量子力学、分子力学，以及二者相结合的（QM/MM）方法，进行复杂分子系统中的相互作用研究工作，这不仅是分子物理理论研究的重要内容，同时紧密相关于物理学与生命科学、材料科学间的学科交叉，以及原子分子物理与物理学的其它科研方向相交叉的研究。王志刚教授所领导的研究组在限域诱导金属纳米尺度系统的电子自旋极化，环境影响的分子构象转变，分子间吸附作用的电子结构等科学问题研究中，于原子层次上做出了一些创新工作。发展了相关的理论研究方法，包括发展了适用于自旋极化密度泛函研究的基组选择方案和电荷布居分析方法，提出了基于分子动力学模拟来搜寻分子间相互作用势能面极值点的统计方法，乃至发展了一系列适用于复杂体系性质模拟研究的参数势方法等方面。

“复杂分子系统中的相互作用”方向具体主要包括三个方面研究内容：

1）不饱和价电子诱导的分子体系自旋极化研究

主要包括：由sp价电子引起的系统自旋极化特性；高角动量的f价壳层电子与sp价电子、ds价电子的作用特性。

2）分子间相互作用的电子结构研究

主要包括：氢键的类共价特性问题，堆垛的电子结构问题，一般范德华(vd W)相互作用的原子层次再认识等问题。

3）相关于以上两个方面的方法学研究

主要包括：发展适用于电子自旋极化研究的分析方法，发展适合于复杂体系的动力学和势能面模拟的新方法等。此部分，融入到前两方面开展具体工作。

在相关的问题研究中于Adv. Theory Simul.,Nano Research, Nanoscale, Chem. Eur. J.,J. Am. Chem. Soc., Phys. Rev. Lett.等SCI检索期刊发表论文90余篇，其中包括第一作者和通讯作者论文60余篇，多篇被选为研究亮点或被新闻媒体转载报道，受邀撰写超原子系统自旋极化理论研究综述2篇，撰写氢键的电子关联特性研究综述1篇。以第一责任人获得王宽诚博士后工作奖（K. C.Wong Education Foundation, Hong Kong, China）、省自然科学学术成果二、三等奖、吉林省高校科研春苗人才（首届），以及霍英东青年教师基金。

主持国家重大科技专项、国家基础科研挑战计划、国家自然科学基金（青年，青年-面上连续资助，面上）、吉林省中青年科技领军人才及团队项目在内的多个研究课题。所有指导学生完成的科研论文，学生均为第一作者。所培养的研究生，目前已有2人获得吉林省优秀博士学位论文（包括本专业的首个省级优秀博士学位论文），2人获得省级优秀硕士学位论文（包括本专业的首个省级优秀硕士学位论文），6人获得吉林大学优秀博士、硕士学位论文。多人获得国家奖学金，多人获得吉林大学研究生“精英杯”学术成果大奖赛一、二、三等奖等奖项，多人获得优秀研究生、优秀毕业研究生等称号。竭诚欢迎有志于相关研究方向的同学加入！

主要论著

科研进展贡献（*通讯作者，△并列一作）：

6,王志刚*，“Physical insights on self-assembly at an atomic level （自组装的原子层次物理视角）"，《科学通报》, 2018, 63, 1775-1782(评述论文)   ;

5, Wang J. P., Xie W. Y.△ , Gao Y., Xu D. X.,Wang Z. G.*, “Emerging disciplines based on superatoms: a perspective point of view”, Science Bulletin, 2018, 63, 395-397 (观点论文);

4, Zhang Z. Y., Li D. H., Jiang W. R. andWang Z. G.*, “The electron density delocalization of hydrogen bond systems”, Adv. Phys. X, 2018, 3, 1428915, DOI: 10.1080/23746149.2018.1428915(受邀综述);

3, Gao Y.,Wang Z. G.*, “Effects of 5f-elements on electronic structures and spectroscopic propertiesof gold superatom models”, Chin. Phys. B, 2016, 25, 083102(受邀综述);

2, 于天荣，姜万润，王波，张占文，陈素芬，李波，唐永建，王志刚*，“聚-α-甲基苯乙烯解聚反应的动力学模拟"，《科学通报》,2016, Doi: 10.1360/N972016-00033.（研究报告）;

1, Jiang W. R.,Wang Z. G.*, "First-Principles Calculations of Magnetism in Nanoscale Carbon Materials Confining Metal with f Valence Electrons",J. Clust. Sci., 2016, 27, 845-860 (受邀综述)；

选择的部分工作成果（*通讯作者，△并列一作）：

22, Gao Y., Jiang W. R.,Xu D. X., andWang Z. G.*, " Localization-vs-Delocalization of 5f Orbitals in SuperatomSystems", Adv. Theory Simul., 2018, 1700038;

21, Xu D. X., Gao Y., Jiang W. R.,Wang Z. G.*, “An unusual spin-polarized electron state in fullerene induced by carbon adatom defects",Nanoscale, 2017,9, 7875-7879;

20, Yu T. R.△, Gao Y.△, Xu D. X.,Wang Z. G.*, “Actinide endohedral boron clusters: A closed-shell electronic structure of U@B40”, Nano Research. 2017, DOI: 10.1007/s12274-017-1637-9;

19, Wang W. J., Tang Q., Yu T. R., Li X., Gao Y., Li J., Liu Y., Rong L.*,Wang Z. G.*, Sun H. C.*, Zhang H.*, and Yang B., “Surfactant-Free Preparation of Au@Resveratrol Hollow Nanoparticles with Photothermal Performance and Antioxidant Activity”, ACS Appl. Mater. Interfaces, 2017, 9, 3376-3387;

18, Gao Y., Jiang W. R.,Chen L., Wang J. andWang Z. G.*, "First-principles study on charge-transfer in actinide-containing superatom from surface-enhanced Raman scattering", J. Mater. Chem. C, 2017, 5, 803-806;

17, Wang B., Jiang W. R., Gao Y., Teo B. K.* andWang Z. G.*, “Chirality recognition in concerted proton transfer process of prismatic water clusters”, Nano Research, 2016, 9, 2782-2795;

16, Chen L., Gao Y., Cheng Y. K., Li H. C.,Wang Z. G.*, Li Z. Q.*, Zhang R. Q.*, "Nonresonant Chemical Mechanism in Surface-Enhanced Raman Scattering of Pyridine on M@Au12 Clusters", Nanoscale,2016, 8, 4086-4093;

15, Wang B., Jiang W. R., Dai X., Gao Y.,Wang Z. G.* and Zhang R. Q.*, "Molecular orbital analysis of the hydrogen bonded water dimer", Sci. Rep.,2016, 6, 22099;

14, Gao Y., Wang B., Lei Y.Y., Teo B. K.* andWang Z. G.*, "Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties and application in surface-enhanced Raman scattering", Nano Research, 2016, 9, 622-632 (Highlight in EurekAlert of AAAS);

13, Wu Z. N., Liu J. L., Gao Y., Liu H. W., Li T. T., Zou H. Y.,Wang Z. G., Zhang K., Wang Y., Zhang H.*, Yang B.,“Assembly-Induced Enhancement of Cu Nanoclusters Luminescence with Mechanochromic Property”, J. Am. Chem. Soc., 2015,137, 12906-12913;

12, Lei Y. Y.△, Jiang W. R.△, Dai X., Song R. X., Wang B., Gao Y.,Wang Z. G.*, “Slippage in stacking of graphene nanofragments induced by spin polarization”, Sci. Rep., 2015, 5, 10985;

11, Gao Y., Dai X., Kang S. G., Jimenez Cruz C. A., Xin M. S., Meng Y., Han J.,Wang Z. G.*, Zhou R. H.*, “Structural and electronic properties of uranium-encapsulated Au14 cage”, Sci. Rep., 2014, 4, 5862;

10, Dai X., Xin M. S., Meng Y., Han J., Gao Y., Zhang W.,Wang Z. G.*, Zhang R. Q.*, et. al., “Stable electronic structures of a defective uranofullerene”, Carbon, 2014, 78, 19-25;

9, Meng Y., Wu Q., Chen L., Wangmo S., Gao Y.,Wang Z. G.*, Zhang R. Q.*, Ding D. J., Thomas N., and Thomas F., "Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments", Nanoscale, 2013, 5, 12178-12184;

8, Song R. X., Wangmo S., Xin M. S., Meng Y., Huai P.,Wang Z. G.*, Zhang R. Q.*, “Anomalous stability of graphene containing defects covered by a water layer”, Nanoscale, 2013, 5, 6767-6772 (Inside back cover);

7, Dai X., Cheng C., Zhang W., Xin M. S., Huai P.*, Zhang R. Q.*,Wang Z. G.*, “Defect Induced Electronic Structure of Uranofullerene”, Sci. Rep., 2013, 3, 1341 (被科学网等选为新闻报道）;

6, Wangmo S., Song R. X., Wang L., Ding D. J.,Wang Z. G.* and Zhang R. Q.*, "Strong interactions and charge transfers between a charged benzene molecule and multilayer graphenes", J. Mater. Chem., 2012, 22, 23380-23386;

5, Tian C. J.△, Xiu P.△, Meng Y., Zhao W. Y.,Wang Z. G.* and Zhou R. H.*, "Enantiomerization Mechanism of Thalidomide and the Role of Water and Hydroxide Ions", Chem. Eur. J., 2012, 18, 14305-14313 (Front cover);

4, Wang C. L., Lu H. J.,Wang Z. G., Xiu P., Zhou B., Hu J., Fang H. P.*, “Stable liquid water droplet on a water monolayer formed at room temperature on ionic model substrates”, Phys. Rev. Lett., 2009,103, 137801;

3, Yu T. R.△, Gao Y.△, Wang B., Dai X., Jiang W. R., Song R. X. , Zhang Z. W., Tang Y. J.,Wang Z. G.*, et. al., “Depolymerization of free-radical polymers with spin migrations”, ChemPhysChem., 2015, 16, 3308-3312(Highlight inAtlas ofScience，大众新闻报道);

2, Yang Z. X.△,Wang Z. G.△, Tian X. L., Xiu P.* and Zhou R. H.*, “Amino Acid Analogues Bind to Carbon Nanotube via π-π interactions: Comparison of Molecular Mechanical and Quantum Mechanical Calculations”,J. Chem. Phys., 2012, 136, 025103 (Highlight in Biochemical Physics,入选2011-2015之 JCP最多引用中国作者论文之列);

1,Wang Z. G., Wang C. L., Xiu P., Qi W. P., Tu Y. S., Shen Y. M., Zhou R. H., Zhang R. Q. *, Fang H. P. *, “Size Dependence of Nanoscale Confinement on Chiral Transformation”, Chem. Eur. J., 2010, 16, 6482-6487 (Inside cover, 并被 ChemViews 选为新闻报道).

博士学位部分成果（*通讯作者）：

4,Wang Z. G.*, Yao M.G., Pan S.F.*, Liu B. B., Zhang H. X.,et. al., “A barrierless process from physisorption to chemisorption of H2 molecules on light-element-doped fullerenes”, J. Phys. Chem. C 2007, 111, 4473-4476;

3.Wang Z. G.*; Zheng Z.R.*; Yu J.H., “Transient gain property of a weak probe field in an asymmetric semiconductor coupled double quantum well structure”, Phys. Lett. A 2007, 370, 113-118;

2.Wang Z. G., Pan S.F.*, Yao M.G., Wang G., Lv S. W., Yang J., Li W. Q. et. al., “The two hydrogen transfer dissociation channels of nicotine molecule in the gas phase” Journal of Molecular Structure: THEOCHEM 2006, 767, 95–101;

1,Wang Z. G., Lian K. Y., Pan S. F.*, Fan X. H., “A path from I to C symmetry for C cage molecule”, J. Comput. Chem. 2005, 26, 1279–1283.